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/H140-0de46e06/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H140-0de46e06/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/H140-0de46e06/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H140-0de46e06/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/H140-0de46e06/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H140-0de46e06/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/H140-0de46e06/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H140-0de46e06/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/H140-0de46e06/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H140-0de46e06/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/H140-0de46e06/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H140-0de46e06/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/H140-0de46e06/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H140-0de46e06/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/H140-0de46e06/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H140-0de46e06/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/H140-0de46e06/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H140-0de46e06/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/H140-0de46e06/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H140-0de46e06/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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -413.191147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.191147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.074834 (E_RNA) where: Base-Base interactions energy: -296.297 where: short stacking energy: -109.096 Base-Backbone interact. energy: 1.295 local terms energy: -131.072837 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 12.884 (S_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: 3 Temperature: 1.100000 Total energy: -367.745570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818678 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.564 local terms energy: -119.258687 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 16.073 (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: 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -488.049200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.049200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542123 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.457 local terms energy: -131.849842 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -355.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203322 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -99.446 Base-Backbone interact. energy: 0.298 local terms energy: -97.394999 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -375.729233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.729233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.021519 (E_RNA) where: Base-Base interactions energy: -274.169 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.316 local terms energy: -116.521933 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -499.927926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.927926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695102 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.068 local terms energy: -138.927040 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -388.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035792 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.413 local terms energy: -117.141876 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 18.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -365.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659623 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.508 local terms energy: -121.460705 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 15.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -379.855036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.855036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.745872 (E_RNA) where: Base-Base interactions energy: -278.251 where: short stacking energy: -114.099 Base-Backbone interact. energy: -0.331 local terms energy: -118.163820 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 16.891 (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: 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -510.808452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.443179 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.352 local terms energy: -148.864013 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -452.914612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.471729 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.535 local terms energy: -130.726272 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 6.557 (S_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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216977 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.166 local terms energy: -116.821817 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -430.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207299 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.789 local terms energy: -128.306198 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 28.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -403.967760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018937 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.191 local terms energy: -120.923201 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 16.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -386.433330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.433330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.630476 (E_RNA) where: Base-Base interactions energy: -276.627 where: short stacking energy: -112.908 Base-Backbone interact. energy: 0.528 local terms energy: -122.531371 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -524.269074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243433 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.095 local terms energy: -143.531302 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -466.999949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.999949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.671517 (E_RNA) where: Base-Base interactions energy: -351.085 where: short stacking energy: -139.850 Base-Backbone interact. energy: 1.289 local terms energy: -134.874903 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 17.672 (S_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: 7 Temperature: 1.000000 Total energy: -472.057854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.057854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452897 (E_RNA) where: Base-Base interactions energy: -340.418 where: short stacking energy: -135.310 Base-Backbone interact. energy: 2.058 local terms energy: -146.092831 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -454.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580555 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.791 local terms energy: -136.894795 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 21.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -386.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.835743 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.722 local terms energy: -122.951374 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 19.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226487 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.201 local terms energy: -118.451982 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -376.643475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.643475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.516252 (E_RNA) where: Base-Base interactions energy: -273.293 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.331 local terms energy: -118.891672 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 15.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -541.273547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.273547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959726 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.613 local terms energy: -149.886485 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. 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: -462.021662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.021662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.717634 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.769 local terms energy: -134.309718 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -469.958752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.958752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.114103 (E_RNA) where: Base-Base interactions energy: -347.699 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.821 local terms energy: -129.594318 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -461.868859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.868859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.229703 (E_RNA) where: Base-Base interactions energy: -350.027 where: short stacking energy: -127.464 Base-Backbone interact. energy: 0.415 local terms energy: -128.618096 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 16.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -386.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602543 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.885 local terms energy: -112.171601 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -391.084815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.793303 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.146 local terms energy: -96.684991 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. 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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -426.388641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.388641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.638691 (E_RNA) where: Base-Base interactions energy: -321.542 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.359 local terms energy: -109.737369 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 5.250 (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: 9 Temperature: 0.900000 Total energy: -533.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.582710 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.273 local terms energy: -142.829477 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -491.008108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.904452 (E_RNA) where: Base-Base interactions energy: -361.651 where: short stacking energy: -144.067 Base-Backbone interact. energy: 0.953 local terms energy: -143.206534 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 12.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -465.854629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.854629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428366 (E_RNA) where: Base-Base interactions energy: -337.805 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.688 local terms energy: -135.934736 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. 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: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -450.267826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.267826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.928144 (E_RNA) where: Base-Base interactions energy: -332.487 where: short stacking energy: -125.980 Base-Backbone interact. energy: 0.098 local terms energy: -134.539821 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 16.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -416.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.085104 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -115.107 Base-Backbone interact. energy: -1.491 local terms energy: -116.636447 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -418.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.738800 (E_RNA) where: Base-Base interactions energy: -297.061 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.481 local terms energy: -129.195953 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 7.993 (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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -400.503457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.503457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626978 (E_RNA) where: Base-Base interactions energy: -294.309 where: short stacking energy: -116.022 Base-Backbone interact. energy: 0.516 local terms energy: -121.833766 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 15.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -422.232595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.232595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.537048 (E_RNA) where: Base-Base interactions energy: -314.397 where: short stacking energy: -115.287 Base-Backbone interact. energy: 0.879 local terms energy: -113.019265 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -485.384643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.384643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.948881 (E_RNA) where: Base-Base interactions energy: -352.581 where: short stacking energy: -133.678 Base-Backbone interact. energy: -1.440 local terms energy: -143.928409 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 12.564 (S_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: 10 Temperature: 0.950000 Total energy: -523.031654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.283698 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.383 local terms energy: -144.043873 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -446.931022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.931022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.727400 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.619 local terms energy: -131.594908 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -454.331539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.331539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.819266 (E_RNA) where: Base-Base interactions energy: -343.762 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.039 local terms energy: -128.018162 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 17.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -434.070221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.734683 (E_RNA) where: Base-Base interactions energy: -317.344 where: short stacking energy: -126.694 Base-Backbone interact. energy: 1.617 local terms energy: -134.008320 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 15.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -438.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618839 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -130.194 Base-Backbone interact. energy: -1.115 local terms energy: -127.856832 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -445.796874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.796874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.430304 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.980 local terms energy: -104.894828 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 5.633 (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: 10 Temperature: 1.350000 Total energy: -416.539761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.539761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.904786 (E_RNA) where: Base-Base interactions energy: -319.362 where: short stacking energy: -120.030 Base-Backbone interact. energy: -0.191 local terms energy: -103.350890 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -506.441246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.441246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.584804 (E_RNA) where: Base-Base interactions energy: -369.614 where: short stacking energy: -136.617 Base-Backbone interact. energy: -1.307 local terms energy: -143.663930 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 8.144 (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: 11 Temperature: 0.950000 Total energy: -518.418962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.418962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638235 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.157 local terms energy: -143.545613 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -492.146041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.146041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.592513 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -133.153 Base-Backbone interact. energy: -0.860 local terms energy: -137.101478 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -462.337533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.337533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460885 (E_RNA) where: Base-Base interactions energy: -337.741 where: short stacking energy: -126.516 Base-Backbone interact. energy: -1.159 local terms energy: -130.561180 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -449.126466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.126466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.829680 (E_RNA) where: Base-Base interactions energy: -332.802 where: short stacking energy: -132.922 Base-Backbone interact. energy: -0.496 local terms energy: -135.531551 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 19.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -435.771036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.771036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.070846 (E_RNA) where: Base-Base interactions energy: -319.469 where: short stacking energy: -114.066 Base-Backbone interact. energy: 2.178 local terms energy: -131.779853 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 13.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -455.028611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.028611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.852662 (E_RNA) where: Base-Base interactions energy: -348.147 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.106 local terms energy: -110.599463 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -452.456734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.456734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.060783 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.043 local terms energy: -108.676912 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -406.440143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.440143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.178006 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.331 local terms energy: -100.002443 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 8.738 (S_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: 12 Temperature: 0.900000 Total energy: -512.161909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.161909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784558 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -150.713 Base-Backbone interact. energy: 1.044 local terms energy: -147.011663 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -496.678939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.678939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.365102 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -132.441 Base-Backbone interact. energy: -1.904 local terms energy: -138.090059 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 6.686 (S_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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -492.260195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.260195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.663697 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.713 local terms energy: -131.017484 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -493.093612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.093612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.083159 (E_RNA) where: Base-Base interactions energy: -357.259 where: short stacking energy: -131.277 Base-Backbone interact. energy: -1.242 local terms energy: -140.581687 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -440.517429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.517429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.888772 (E_RNA) where: Base-Base interactions energy: -330.405 where: short stacking energy: -129.043 Base-Backbone interact. energy: -0.746 local terms energy: -127.737122 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 18.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -474.122196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.122196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.984990 (E_RNA) where: Base-Base interactions energy: -346.314 where: short stacking energy: -138.821 Base-Backbone interact. energy: 1.340 local terms energy: -132.011599 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -450.055699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.055699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.252606 (E_RNA) where: Base-Base interactions energy: -334.390 where: short stacking energy: -132.677 Base-Backbone interact. energy: 3.796 local terms energy: -130.658998 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 11.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -416.485464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.485464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.379180 (E_RNA) where: Base-Base interactions energy: -301.027 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.932 local terms energy: -122.582531 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -455.233305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.448016 (E_RNA) where: Base-Base interactions energy: -333.018 where: short stacking energy: -121.795 Base-Backbone interact. energy: -0.034 local terms energy: -130.395971 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -514.284939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.284939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007465 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.257 local terms energy: -138.606564 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 3.723 (S_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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -485.819902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.819902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.802865 (E_RNA) where: Base-Base interactions energy: -361.731 where: short stacking energy: -136.620 Base-Backbone interact. energy: -0.412 local terms energy: -129.659747 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -497.619504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.619504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.984526 (E_RNA) where: Base-Base interactions energy: -378.649 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.396 local terms energy: -123.939559 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -497.608170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.608170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.466856 (E_RNA) where: Base-Base interactions energy: -372.139 where: short stacking energy: -137.778 Base-Backbone interact. energy: 0.476 local terms energy: -130.803860 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -36.516 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: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -484.108470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.108470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.069922 (E_RNA) where: Base-Base interactions energy: -357.317 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.044 local terms energy: -129.708902 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 2.961 (S_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: -402.775848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.775848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.630162 (E_RNA) where: Base-Base interactions energy: -304.933 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.449 local terms energy: -121.248803 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 23.854 (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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -458.479308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.479308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112291 (E_RNA) where: Base-Base interactions energy: -331.270 where: short stacking energy: -126.921 Base-Backbone interact. energy: -0.449 local terms energy: -138.392793 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 11.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -401.642377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.642377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.146720 (E_RNA) where: Base-Base interactions energy: -290.833 where: short stacking energy: -106.179 Base-Backbone interact. energy: -0.902 local terms energy: -121.466878 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -448.998803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.998803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.658390 (E_RNA) where: Base-Base interactions energy: -343.941 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.100 local terms energy: -108.618100 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.364593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757706 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.548 local terms energy: -137.163764 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -505.316848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.316848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.361478 (E_RNA) where: Base-Base interactions energy: -374.408 where: short stacking energy: -142.207 Base-Backbone interact. energy: -1.032 local terms energy: -139.921403 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 10.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -474.442578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.442578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.453394 (E_RNA) where: Base-Base interactions energy: -347.974 where: short stacking energy: -135.778 Base-Backbone interact. energy: -0.665 local terms energy: -140.657680 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 13.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -487.961662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.961662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.134278 (E_RNA) where: Base-Base interactions energy: -364.548 where: short stacking energy: -138.961 Base-Backbone interact. energy: 1.600 local terms energy: -131.185883 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -493.080227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.080227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.385779 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -133.580 Base-Backbone interact. energy: -0.507 local terms energy: -125.532457 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -451.119006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.119006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.466330 (E_RNA) where: Base-Base interactions energy: -324.242 where: short stacking energy: -123.397 Base-Backbone interact. energy: -0.335 local terms energy: -133.053457 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -417.965481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.965481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.046918 (E_RNA) where: Base-Base interactions energy: -317.409 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.256 local terms energy: -119.382076 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 19.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -498.608372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.608372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.392366 (E_RNA) where: Base-Base interactions energy: -365.125 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.137 local terms energy: -137.129997 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 3.784 (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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -404.400121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.400121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.435626 (E_RNA) where: Base-Base interactions energy: -305.152 where: short stacking energy: -119.650 Base-Backbone interact. energy: 0.853 local terms energy: -110.136928 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -514.634751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.634751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.287047 (E_RNA) where: Base-Base interactions energy: -378.949 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.380 local terms energy: -138.958224 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -37.429 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -510.841764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.841764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.176490 (E_RNA) where: Base-Base interactions energy: -367.736 where: short stacking energy: -134.221 Base-Backbone interact. energy: -0.184 local terms energy: -146.256493 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -486.704871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.704871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.351344 (E_RNA) where: Base-Base interactions energy: -362.869 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.547 local terms energy: -130.729673 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -485.377246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.377246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.460335 (E_RNA) where: Base-Base interactions energy: -358.398 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.257 local terms energy: -131.804709 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -502.109543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.109543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.302450 (E_RNA) where: Base-Base interactions energy: -369.214 where: short stacking energy: -130.067 Base-Backbone interact. energy: 1.673 local terms energy: -135.760675 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -33.647 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: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -467.322779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.322779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.565113 (E_RNA) where: Base-Base interactions energy: -347.129 where: short stacking energy: -132.572 Base-Backbone interact. energy: -0.205 local terms energy: -128.231353 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -507.989761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.989761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.410314 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.133 local terms energy: -130.217529 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -417.716654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.716654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.561325 (E_RNA) where: Base-Base interactions energy: -306.835 where: short stacking energy: -116.426 Base-Backbone interact. energy: -0.468 local terms energy: -125.259181 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 14.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -417.631615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.631615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.253385 (E_RNA) where: Base-Base interactions energy: -298.602 where: short stacking energy: -119.070 Base-Backbone interact. energy: 3.047 local terms energy: -135.714747 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.016 (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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -524.402746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.402746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.993267 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -147.622 Base-Backbone interact. energy: -1.234 local terms energy: -138.811169 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -498.878969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.381259 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.326 local terms energy: -133.920301 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -493.595117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.595117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.178045 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.210 local terms energy: -133.148051 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -503.742875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.742875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.741444 (E_RNA) where: Base-Base interactions energy: -366.002 where: short stacking energy: -129.311 Base-Backbone interact. energy: 0.891 local terms energy: -141.630253 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -498.682022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.464355 (E_RNA) where: Base-Base interactions energy: -360.425 where: short stacking energy: -135.163 Base-Backbone interact. energy: -1.075 local terms energy: -141.964081 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -495.730048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.730048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.078390 (E_RNA) where: Base-Base interactions energy: -367.027 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.020 local terms energy: -132.030682 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 3.348 (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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -447.560227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.560227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.052855 (E_RNA) where: Base-Base interactions energy: -328.350 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.549 local terms energy: -134.154132 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 15.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -424.611870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.611870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.167598 (E_RNA) where: Base-Base interactions energy: -314.298 where: short stacking energy: -114.714 Base-Backbone interact. energy: 1.681 local terms energy: -117.550760 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -395.395309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.395309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.978938 (E_RNA) where: Base-Base interactions energy: -299.420 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.549 local terms energy: -122.009559 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 26.584 (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: 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -518.945842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.745733 (E_RNA) where: Base-Base interactions energy: -382.653 where: short stacking energy: -136.633 Base-Backbone interact. energy: -0.151 local terms energy: -136.941036 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -36.989 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -507.012011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.012011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.369140 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.944 local terms energy: -139.345333 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -519.805036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.805036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.342993 (E_RNA) where: Base-Base interactions energy: -383.573 where: short stacking energy: -144.626 Base-Backbone interact. energy: 2.730 local terms energy: -139.499990 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -39.495 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -479.686461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.686461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.588881 (E_RNA) where: Base-Base interactions energy: -348.799 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.211 local terms energy: -133.578144 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -497.320946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.615852 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.008 local terms energy: -122.092179 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 2.295 (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: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -461.776599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.776599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.591057 (E_RNA) where: Base-Base interactions energy: -342.900 where: short stacking energy: -129.501 Base-Backbone interact. energy: -0.277 local terms energy: -125.414195 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -469.384307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.384307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.877355 (E_RNA) where: Base-Base interactions energy: -341.834 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.663 local terms energy: -131.379996 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -444.741927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.741927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.409730 (E_RNA) where: Base-Base interactions energy: -339.093 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.877 local terms energy: -119.439828 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 14.668 (S_DIST_RNA) chem. 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: -377.464921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.464921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.522742 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -104.834 Base-Backbone interact. energy: -0.273 local terms energy: -128.686155 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 24.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -544.497478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.497478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.961193 (E_RNA) where: Base-Base interactions energy: -402.521 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.519 local terms energy: -143.921152 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -526.209847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.209847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.664911 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -149.861 Base-Backbone interact. energy: -0.087 local terms energy: -139.197688 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -492.863189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.863189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.042022 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -144.022 Base-Backbone interact. energy: -0.020 local terms energy: -135.156024 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 11.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -503.527895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.527895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478960 (E_RNA) where: Base-Base interactions energy: -371.467 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.002 local terms energy: -137.009804 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -486.052852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.052852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.965694 (E_RNA) where: Base-Base interactions energy: -365.203 where: short stacking energy: -142.304 Base-Backbone interact. energy: 0.276 local terms energy: -127.038907 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -501.409814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.409814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.675217 (E_RNA) where: Base-Base interactions energy: -364.402 where: short stacking energy: -134.163 Base-Backbone interact. energy: 0.265 local terms energy: -139.537655 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -456.340607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.340607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.729218 (E_RNA) where: Base-Base interactions energy: -338.159 where: short stacking energy: -118.261 Base-Backbone interact. energy: -1.189 local terms energy: -124.380435 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 7.389 (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: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -427.357058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.357058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.049977 (E_RNA) where: Base-Base interactions energy: -313.203 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.030 local terms energy: -122.252955 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -378.466655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.466655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.415659 (E_RNA) where: Base-Base interactions energy: -297.328 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.345 local terms energy: -103.742205 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 22.949 (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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -539.806642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.806642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.541716 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -157.547 Base-Backbone interact. energy: -1.164 local terms energy: -134.221940 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -543.620081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.620081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101783 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -142.462 Base-Backbone interact. energy: 1.121 local terms energy: -152.333554 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -37.540 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -527.106138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442229 (E_RNA) where: Base-Base interactions energy: -374.258 where: short stacking energy: -142.077 Base-Backbone interact. energy: 1.021 local terms energy: -158.205223 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -518.780495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.780495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.043041 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.378 local terms energy: -138.314783 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -487.149077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.149077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.768580 (E_RNA) where: Base-Base interactions energy: -364.233 where: short stacking energy: -138.501 Base-Backbone interact. energy: -0.716 local terms energy: -126.819469 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -36.678 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: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -523.032419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.032419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230997 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -151.263 Base-Backbone interact. energy: 2.183 local terms energy: -117.573014 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -472.008801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.008801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.018296 (E_RNA) where: Base-Base interactions energy: -348.893 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.259 local terms energy: -127.866398 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -35.943 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: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -440.565960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.060966 (E_RNA) where: Base-Base interactions energy: -325.306 where: short stacking energy: -111.084 Base-Backbone interact. energy: 0.220 local terms energy: -120.715159 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -455.146895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.146895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.823823 (E_RNA) where: Base-Base interactions energy: -334.639 where: short stacking energy: -116.166 Base-Backbone interact. energy: -0.233 local terms energy: -122.951076 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -370.014087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.014087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.570398 (E_RNA) where: Base-Base interactions energy: -280.741 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.212 local terms energy: -108.617301 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 19.556 (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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -542.355099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.355099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.078437 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -146.453 Base-Backbone interact. energy: 0.459 local terms energy: -144.139354 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -39.622 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -534.201689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.201689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033972 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.188 local terms energy: -137.253456 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -526.970320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.970320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931405 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.330 local terms energy: -142.766350 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -523.589090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.815241 (E_RNA) where: Base-Base interactions energy: -389.726 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.038 local terms energy: -135.051244 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -543.119729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859607 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.437 local terms energy: -141.217502 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -42.747 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -483.434199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.434199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.067691 (E_RNA) where: Base-Base interactions energy: -358.415 where: short stacking energy: -141.207 Base-Backbone interact. energy: 0.043 local terms energy: -130.694961 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -452.739399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.739399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.395056 (E_RNA) where: Base-Base interactions energy: -345.585 where: short stacking energy: -119.424 Base-Backbone interact. energy: 5.756 local terms energy: -122.207243 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -467.370186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.370186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.300534 (E_RNA) where: Base-Base interactions energy: -342.686 where: short stacking energy: -133.068 Base-Backbone interact. energy: -0.777 local terms energy: -133.052602 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -429.018261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.018261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.076927 (E_RNA) where: Base-Base interactions energy: -313.361 where: short stacking energy: -111.602 Base-Backbone interact. energy: -1.125 local terms energy: -118.794406 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -359.479464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.479464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.107052 (E_RNA) where: Base-Base interactions energy: -291.939 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.552 local terms energy: -91.615994 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 24.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -556.369666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.369666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.303025 (E_RNA) where: Base-Base interactions energy: -404.825 where: short stacking energy: -153.470 Base-Backbone interact. energy: 0.224 local terms energy: -152.701858 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -532.242811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.745183 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.275 local terms energy: -139.556869 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -540.734985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.734985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617998 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -146.157 Base-Backbone interact. energy: -0.027 local terms energy: -142.094122 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -564.956451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.956451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174415 (E_RNA) where: Base-Base interactions energy: -413.741 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.284 local terms energy: -151.149037 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -520.870045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.870045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948522 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -140.326 Base-Backbone interact. energy: 1.416 local terms energy: -142.917927 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -481.330918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.330918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.733153 (E_RNA) where: Base-Base interactions energy: -358.035 where: short stacking energy: -135.310 Base-Backbone interact. energy: -1.335 local terms energy: -130.364025 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -450.096940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.096940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.955476 (E_RNA) where: Base-Base interactions energy: -338.535 where: short stacking energy: -122.630 Base-Backbone interact. energy: 0.700 local terms energy: -115.119722 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -459.747239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.747239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.539071 (E_RNA) where: Base-Base interactions energy: -351.599 where: short stacking energy: -135.268 Base-Backbone interact. energy: 0.012 local terms energy: -112.952294 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -448.231418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.231418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.304255 (E_RNA) where: Base-Base interactions energy: -329.139 where: short stacking energy: -118.761 Base-Backbone interact. energy: 2.702 local terms energy: -126.083232 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -348.313780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.313780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.984205 (E_RNA) where: Base-Base interactions energy: -261.062 where: short stacking energy: -99.221 Base-Backbone interact. energy: 0.344 local terms energy: -109.265912 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 21.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -534.393296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.393296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.737721 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.193 local terms energy: -144.937537 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -558.334546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935096 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.997 local terms energy: -149.017481 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -565.676230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.676230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841401 (E_RNA) where: Base-Base interactions energy: -405.437 where: short stacking energy: -150.205 Base-Backbone interact. energy: 0.415 local terms energy: -160.819522 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -524.444787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.444787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070191 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.784 local terms energy: -144.794601 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 4.625 (S_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: 22 Temperature: 1.100000 Total energy: -475.981731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.981731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.606089 (E_RNA) where: Base-Base interactions energy: -352.564 where: short stacking energy: -134.896 Base-Backbone interact. energy: -1.001 local terms energy: -128.041783 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 5.624 (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: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -504.301165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.301165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.660290 (E_RNA) where: Base-Base interactions energy: -370.417 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.913 local terms energy: -134.330605 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -467.904209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.904209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.140940 (E_RNA) where: Base-Base interactions energy: -353.411 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.243 local terms energy: -122.487140 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -439.010752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.010752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.291365 (E_RNA) where: Base-Base interactions energy: -322.795 where: short stacking energy: -121.263 Base-Backbone interact. energy: 1.025 local terms energy: -125.521234 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -457.541340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.541340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.151000 (E_RNA) where: Base-Base interactions energy: -346.438 where: short stacking energy: -125.046 Base-Backbone interact. energy: -0.348 local terms energy: -113.937148 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -400.702619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.702619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.103064 (E_RNA) where: Base-Base interactions energy: -318.257 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.484 local terms energy: -104.361829 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 22.400 (S_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: 23 Temperature: 0.900000 Total energy: -533.675330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.675330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.683288 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.152 local terms energy: -150.239302 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 4.008 (S_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: -577.496930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612759 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.281 local terms energy: -148.735616 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -550.068421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.068421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691770 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -150.833 Base-Backbone interact. energy: 0.983 local terms energy: -149.392157 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -40.448 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -517.835914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.835914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916516 (E_RNA) where: Base-Base interactions energy: -382.152 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.186 local terms energy: -137.578088 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -477.750025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.750025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.808553 (E_RNA) where: Base-Base interactions energy: -349.181 where: short stacking energy: -130.012 Base-Backbone interact. energy: 0.675 local terms energy: -137.302607 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -508.272511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.272511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392904 (E_RNA) where: Base-Base interactions energy: -361.345 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.269 local terms energy: -148.779147 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -466.300629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.300629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.862971 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -135.097 Base-Backbone interact. energy: -1.014 local terms energy: -121.218140 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -459.092469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.092469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.096102 (E_RNA) where: Base-Base interactions energy: -355.642 where: short stacking energy: -133.682 Base-Backbone interact. energy: 2.269 local terms energy: -110.723544 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -410.009410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.009410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.541648 (E_RNA) where: Base-Base interactions energy: -307.995 where: short stacking energy: -112.127 Base-Backbone interact. energy: -0.787 local terms energy: -108.759240 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -382.529274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.529274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.847408 (E_RNA) where: Base-Base interactions energy: -281.100 where: short stacking energy: -105.413 Base-Backbone interact. energy: 0.543 local terms energy: -122.290187 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 20.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -591.860362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.860362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079589 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.330 local terms energy: -161.838448 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -527.523604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.523604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.905022 (E_RNA) where: Base-Base interactions energy: -377.806 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.865 local terms energy: -152.233950 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 3.381 (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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -553.294637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.294637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.702894 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -150.750 Base-Backbone interact. energy: 1.571 local terms energy: -143.236667 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -40.712 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -521.834383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.834383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.437511 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.091 local terms energy: -138.206504 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 2.603 (S_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: -528.873927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.873927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.527614 (E_RNA) where: Base-Base interactions energy: -388.414 where: short stacking energy: -137.769 Base-Backbone interact. energy: 0.194 local terms energy: -141.307963 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -38.797 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -468.270871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.270871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.966916 (E_RNA) where: Base-Base interactions energy: -360.315 where: short stacking energy: -139.737 Base-Backbone interact. energy: 1.128 local terms energy: -116.779554 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -469.033982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.033982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.221442 (E_RNA) where: Base-Base interactions energy: -347.427 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.520 local terms energy: -129.275045 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -473.984039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.984039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.246800 (E_RNA) where: Base-Base interactions energy: -357.438 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.074 local terms energy: -118.735310 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -420.267740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.267740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.396429 (E_RNA) where: Base-Base interactions energy: -305.122 where: short stacking energy: -111.333 Base-Backbone interact. energy: 0.414 local terms energy: -123.688054 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -393.955548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.955548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.099066 (E_RNA) where: Base-Base interactions energy: -301.925 where: short stacking energy: -105.154 Base-Backbone interact. energy: 0.388 local terms energy: -112.562073 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 20.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -596.216870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.216870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.344475 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.238 local terms energy: -162.534604 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -559.882945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.397758 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.181 local terms energy: -150.472909 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -42.703 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -511.468014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.468014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.038227 (E_RNA) where: Base-Base interactions energy: -371.649 where: short stacking energy: -138.787 Base-Backbone interact. energy: -1.026 local terms energy: -141.363631 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -524.694973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.881465 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -148.010 Base-Backbone interact. energy: 0.853 local terms energy: -134.483447 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -37.733 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -510.273019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.273019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.149640 (E_RNA) where: Base-Base interactions energy: -375.087 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.240 local terms energy: -136.822686 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -471.834224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.834224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.457210 (E_RNA) where: Base-Base interactions energy: -352.282 where: short stacking energy: -141.386 Base-Backbone interact. energy: -1.067 local terms energy: -128.108786 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -466.488753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.488753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.442560 (E_RNA) where: Base-Base interactions energy: -353.584 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.469 local terms energy: -122.389099 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -464.809170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.809170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.472298 (E_RNA) where: Base-Base interactions energy: -348.929 where: short stacking energy: -133.546 Base-Backbone interact. energy: 0.891 local terms energy: -130.433859 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 13.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -415.107745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.107745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.740401 (E_RNA) where: Base-Base interactions energy: -300.712 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.866 local terms energy: -123.162098 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 9.633 (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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -417.785437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.785437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.337038 (E_RNA) where: Base-Base interactions energy: -309.308 where: short stacking energy: -126.171 Base-Backbone interact. energy: 0.329 local terms energy: -128.357402 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 19.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -586.810839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.974962 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -158.054 Base-Backbone interact. energy: 0.058 local terms energy: -161.821238 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -46.518 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -565.800731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579943 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -156.855 Base-Backbone interact. energy: -1.197 local terms energy: -147.259603 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -521.266847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.266847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.491462 (E_RNA) where: Base-Base interactions energy: -383.314 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.471 local terms energy: -139.705794 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 2.225 (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: 26 Temperature: 1.050000 Total energy: -523.976135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.976135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.063437 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.786 local terms energy: -140.230019 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 3.087 (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: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -518.127079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.127079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.876220 (E_RNA) where: Base-Base interactions energy: -373.273 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.183 local terms energy: -145.420667 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -478.150584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.150584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.557708 (E_RNA) where: Base-Base interactions energy: -357.904 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.749 local terms energy: -133.905106 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 14.407 (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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -467.492043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.492043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.130684 (E_RNA) where: Base-Base interactions energy: -349.267 where: short stacking energy: -135.250 Base-Backbone interact. energy: -0.032 local terms energy: -124.831631 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -476.878734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.878734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.227701 (E_RNA) where: Base-Base interactions energy: -356.020 where: short stacking energy: -134.226 Base-Backbone interact. energy: 1.401 local terms energy: -123.609067 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -35.175 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -392.322203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.322203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.512573 (E_RNA) where: Base-Base interactions energy: -276.384 where: short stacking energy: -102.820 Base-Backbone interact. energy: -0.813 local terms energy: -126.315303 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 11.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -407.964324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.964324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.301755 (E_RNA) where: Base-Base interactions energy: -318.718 where: short stacking energy: -111.177 Base-Backbone interact. energy: 0.029 local terms energy: -110.613338 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 21.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -593.284644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.284644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.446739 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.307 local terms energy: -161.154338 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -559.524749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.014405 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -157.551 Base-Backbone interact. energy: 0.103 local terms energy: -156.388442 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -40.331 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -520.597449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.372922 (E_RNA) where: Base-Base interactions energy: -379.869 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.373 local terms energy: -142.131157 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -532.650107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.650107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.709240 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -142.424 Base-Backbone interact. energy: 0.389 local terms energy: -147.673941 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -501.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.449701 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.107 local terms energy: -132.162268 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 3.776 (S_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: 27 Temperature: 1.150000 Total energy: -504.671346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.671346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.249539 (E_RNA) where: Base-Base interactions energy: -379.690 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.997 local terms energy: -132.562212 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 8.578 (S_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: 27 Temperature: 1.200000 Total energy: -470.893566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.893566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.807969 (E_RNA) where: Base-Base interactions energy: -346.842 where: short stacking energy: -131.661 Base-Backbone interact. energy: 0.697 local terms energy: -133.662717 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 8.914 (S_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: 27 Temperature: 1.250000 Total energy: -489.880152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.880152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.273060 (E_RNA) where: Base-Base interactions energy: -366.267 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.014 local terms energy: -125.992388 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -401.796755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.796755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.443764 (E_RNA) where: Base-Base interactions energy: -283.304 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.204 local terms energy: -124.936032 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -362.350473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.350473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.816204 (E_RNA) where: Base-Base interactions energy: -270.850 where: short stacking energy: -102.556 Base-Backbone interact. energy: -0.069 local terms energy: -106.897172 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 15.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -585.122219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559091 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.131 local terms energy: -160.360569 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -554.440222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.440222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.807181 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -150.694 Base-Backbone interact. energy: 2.516 local terms energy: -147.262769 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -40.559 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: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -544.416777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.416777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.112163 (E_RNA) where: Base-Base interactions energy: -400.727 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.217 local terms energy: -144.167425 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -35.335 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -503.297258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.297258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.686996 (E_RNA) where: Base-Base interactions energy: -369.735 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.536 local terms energy: -139.416096 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 6.390 (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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -504.854774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.039578 (E_RNA) where: Base-Base interactions energy: -359.685 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.026 local terms energy: -147.328956 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -489.525974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.525974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.612037 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.851 local terms energy: -124.373272 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -482.312734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.312734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.527019 (E_RNA) where: Base-Base interactions energy: -350.468 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.155 local terms energy: -140.525066 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -472.668639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.668639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.773146 (E_RNA) where: Base-Base interactions energy: -347.665 where: short stacking energy: -127.286 Base-Backbone interact. energy: -1.023 local terms energy: -134.084636 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -371.320939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.320939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436160 (E_RNA) where: Base-Base interactions energy: -272.727 where: short stacking energy: -96.702 Base-Backbone interact. energy: -1.673 local terms energy: -117.035667 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 20.115 (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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -405.989825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.989825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.741789 (E_RNA) where: Base-Base interactions energy: -298.569 where: short stacking energy: -105.268 Base-Backbone interact. energy: 1.248 local terms energy: -111.420268 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -31.015 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: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -588.523495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656985 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.227 local terms energy: -152.367562 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -566.130777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.655574 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.563 local terms energy: -144.844306 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -42.245 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -535.017688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.017688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.330348 (E_RNA) where: Base-Base interactions energy: -394.093 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.408 local terms energy: -142.829807 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -509.556234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.556234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.864037 (E_RNA) where: Base-Base interactions energy: -384.189 where: short stacking energy: -150.350 Base-Backbone interact. energy: 1.821 local terms energy: -127.495696 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -507.331436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.331436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.861794 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.536 local terms energy: -145.040239 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -499.041720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.041720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.163086 (E_RNA) where: Base-Base interactions energy: -363.892 where: short stacking energy: -127.238 Base-Backbone interact. energy: -0.128 local terms energy: -139.102423 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -487.074011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.074011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.343511 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -138.303 Base-Backbone interact. energy: -1.234 local terms energy: -118.008102 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -440.588272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.588272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.767274 (E_RNA) where: Base-Base interactions energy: -332.362 where: short stacking energy: -126.209 Base-Backbone interact. energy: 1.714 local terms energy: -123.119491 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 13.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -392.654231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.654231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.495149 (E_RNA) where: Base-Base interactions energy: -287.634 where: short stacking energy: -107.002 Base-Backbone interact. energy: 3.613 local terms energy: -124.474130 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 15.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -391.133539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.133539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.959160 (E_RNA) where: Base-Base interactions energy: -303.004 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.407 local terms energy: -97.548325 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -574.941776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.941776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.036848 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -159.143 Base-Backbone interact. energy: 3.205 local terms energy: -161.499413 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -583.059536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300983 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.227 local terms energy: -164.083327 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -45.937 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: 30 Temperature: 1.000000 Total energy: -516.204310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.204310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.240481 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.106 local terms energy: -137.136194 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -523.862210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.862210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.482107 (E_RNA) where: Base-Base interactions energy: -381.646 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.210 local terms energy: -142.626117 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -36.300 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -503.943602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.943602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.974653 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.036 local terms energy: -125.913504 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -493.610395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.610395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.171555 (E_RNA) where: Base-Base interactions energy: -364.736 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.726 local terms energy: -133.709293 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -495.832483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.832483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.385997 (E_RNA) where: Base-Base interactions energy: -364.702 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.605 local terms energy: -135.078662 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -451.254157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.254157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.653999 (E_RNA) where: Base-Base interactions energy: -331.424 where: short stacking energy: -121.248 Base-Backbone interact. energy: 2.436 local terms energy: -131.666168 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 9.400 (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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -387.357977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.723055 (E_RNA) where: Base-Base interactions energy: -285.868 where: short stacking energy: -100.080 Base-Backbone interact. energy: -0.146 local terms energy: -107.708121 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -359.523852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.523852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.881240 (E_RNA) where: Base-Base interactions energy: -266.568 where: short stacking energy: -95.067 Base-Backbone interact. energy: 0.599 local terms energy: -107.912633 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 14.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -571.487535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726104 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -157.480 Base-Backbone interact. energy: -1.041 local terms energy: -151.044835 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -582.538479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.538479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718257 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.407 local terms energy: -155.702432 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -47.029 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: 31 Temperature: 1.000000 Total energy: -517.040344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.040344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.936628 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -133.697 Base-Backbone interact. energy: 0.837 local terms energy: -137.985677 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -506.549013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.549013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.089762 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -138.782 Base-Backbone interact. energy: -1.071 local terms energy: -146.328357 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 5.541 (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: 31 Temperature: 1.100000 Total energy: -519.692554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.692554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.242413 (E_RNA) where: Base-Base interactions energy: -385.408 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.731 local terms energy: -134.103557 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -37.154 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -487.110862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.110862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.854891 (E_RNA) where: Base-Base interactions energy: -363.744 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.689 local terms energy: -128.421528 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -497.729641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.729641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.829295 (E_RNA) where: Base-Base interactions energy: -369.119 where: short stacking energy: -136.398 Base-Backbone interact. energy: -0.347 local terms energy: -129.363476 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -440.475573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.475573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.054063 (E_RNA) where: Base-Base interactions energy: -324.633 where: short stacking energy: -116.958 Base-Backbone interact. energy: -0.852 local terms energy: -123.569122 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -372.612877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.612877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.111723 (E_RNA) where: Base-Base interactions energy: -276.112 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.334 local terms energy: -106.779718 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -367.111194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.111194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.788614 (E_RNA) where: Base-Base interactions energy: -282.018 where: short stacking energy: -105.494 Base-Backbone interact. energy: 0.303 local terms energy: -98.073314 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 12.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -586.694573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795467 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -158.936 Base-Backbone interact. energy: 0.150 local terms energy: -157.918596 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -559.494304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.295802 (E_RNA) where: Base-Base interactions energy: -410.661 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.900 local terms energy: -148.734489 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -520.134539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.134539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.750282 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -142.061 Base-Backbone interact. energy: 0.875 local terms energy: -136.181226 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -515.737197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.737197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.656852 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.008 local terms energy: -133.000098 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -496.367209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.367209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.520210 (E_RNA) where: Base-Base interactions energy: -360.898 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.852 local terms energy: -139.770297 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -516.494261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.494261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449471 (E_RNA) where: Base-Base interactions energy: -376.528 where: short stacking energy: -141.823 Base-Backbone interact. energy: -0.764 local terms energy: -141.157897 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.955 (S_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: 32 Temperature: 1.200000 Total energy: -492.344952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.344952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.632696 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -144.748 Base-Backbone interact. energy: -1.090 local terms energy: -128.411654 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -436.022012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.022012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.528536 (E_RNA) where: Base-Base interactions energy: -326.759 where: short stacking energy: -122.944 Base-Backbone interact. energy: -0.356 local terms energy: -119.413709 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 10.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -395.984572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.984572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.744368 (E_RNA) where: Base-Base interactions energy: -289.645 where: short stacking energy: -108.533 Base-Backbone interact. energy: 6.951 local terms energy: -125.050085 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 11.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -374.834780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.834780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.018163 (E_RNA) where: Base-Base interactions energy: -276.565 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.358 local terms energy: -114.095712 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 16.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -582.996746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299520 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.189 local terms energy: -155.871444 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -558.711843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.711843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290860 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.001 local terms energy: -142.404891 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -42.093 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -512.928279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.953070 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -143.159 Base-Backbone interact. energy: 1.025 local terms energy: -133.900500 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -515.119579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.119579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.970522 (E_RNA) where: Base-Base interactions energy: -381.948 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.023 local terms energy: -135.095340 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -492.908574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.908574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.995107 (E_RNA) where: Base-Base interactions energy: -367.108 where: short stacking energy: -141.732 Base-Backbone interact. energy: -0.391 local terms energy: -128.495909 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -518.008217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.008217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.120624 (E_RNA) where: Base-Base interactions energy: -388.394 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.447 local terms energy: -133.279024 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -500.337021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.337021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.575368 (E_RNA) where: Base-Base interactions energy: -382.517 where: short stacking energy: -144.011 Base-Backbone interact. energy: 0.907 local terms energy: -122.965434 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -37.949 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: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -404.945589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.945589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.856501 (E_RNA) where: Base-Base interactions energy: -304.850 where: short stacking energy: -116.937 Base-Backbone interact. energy: 3.677 local terms energy: -114.683041 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 10.911 (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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -370.780979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.780979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.491078 (E_RNA) where: Base-Base interactions energy: -275.130 where: short stacking energy: -97.054 Base-Backbone interact. energy: 2.231 local terms energy: -109.591254 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -375.110098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.110098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.130203 (E_RNA) where: Base-Base interactions energy: -279.793 where: short stacking energy: -106.796 Base-Backbone interact. energy: -1.187 local terms energy: -103.150419 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 9.020 (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: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -588.412617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.412617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583761 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.404 local terms energy: -156.174852 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -558.119198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.119198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.014051 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.674 local terms energy: -145.368059 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -524.945984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.945984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.002572 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.041 local terms energy: -133.091625 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -519.550969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.550969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.128696 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -144.792 Base-Backbone interact. energy: 2.612 local terms energy: -140.431004 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 3.578 (S_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: 34 Temperature: 1.100000 Total energy: -528.523910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.523910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.634050 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.393 local terms energy: -139.393088 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -498.286852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.286852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.557160 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.713 local terms energy: -134.331024 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -484.985461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.985461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.538582 (E_RNA) where: Base-Base interactions energy: -362.560 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.228 local terms energy: -130.750756 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -409.878992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.878992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.576184 (E_RNA) where: Base-Base interactions energy: -308.395 where: short stacking energy: -114.994 Base-Backbone interact. energy: 0.011 local terms energy: -115.192905 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 13.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -390.025326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.343336 (E_RNA) where: Base-Base interactions energy: -287.856 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.615 local terms energy: -107.872563 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 6.318 (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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -357.567190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.567190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.598937 (E_RNA) where: Base-Base interactions energy: -253.151 where: short stacking energy: -104.432 Base-Backbone interact. energy: 1.291 local terms energy: -111.738963 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -590.163266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473724 (E_RNA) where: Base-Base interactions energy: -437.082 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.279 local terms energy: -154.508954 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -570.425351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.917768 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -155.718 Base-Backbone interact. energy: 0.637 local terms energy: -154.612010 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -525.005907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.005907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.619894 (E_RNA) where: Base-Base interactions energy: -386.606 where: short stacking energy: -148.543 Base-Backbone interact. energy: -1.042 local terms energy: -140.464530 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -529.694033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.694033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789649 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.986 local terms energy: -135.169281 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -500.084655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.084655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.739489 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -141.700 Base-Backbone interact. energy: 0.885 local terms energy: -130.720942 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 2.655 (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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -494.001869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.001869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.090401 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -138.401 Base-Backbone interact. energy: -1.233 local terms energy: -134.001056 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -514.960231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.960231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.950027 (E_RNA) where: Base-Base interactions energy: -384.221 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.563 local terms energy: -134.166229 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -396.520504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.520504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.672797 (E_RNA) where: Base-Base interactions energy: -296.509 where: short stacking energy: -110.324 Base-Backbone interact. energy: 0.979 local terms energy: -110.656685 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -373.271438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.271438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.005042 (E_RNA) where: Base-Base interactions energy: -283.252 where: short stacking energy: -109.039 Base-Backbone interact. energy: -0.801 local terms energy: -101.951687 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 12.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -386.353294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.353294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307970 (E_RNA) where: Base-Base interactions energy: -292.042 where: short stacking energy: -102.573 Base-Backbone interact. energy: 1.479 local terms energy: -102.745667 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -586.006068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107331 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -163.104 Base-Backbone interact. energy: 0.488 local terms energy: -154.045502 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -558.464431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.464431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808979 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.246 local terms energy: -140.672265 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -41.970 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -551.742558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.742558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032744 (E_RNA) where: Base-Base interactions energy: -400.025 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.184 local terms energy: -151.823322 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -524.287303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.856829 (E_RNA) where: Base-Base interactions energy: -386.231 where: short stacking energy: -147.708 Base-Backbone interact. energy: 1.176 local terms energy: -142.802034 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -504.439223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.439223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.967360 (E_RNA) where: Base-Base interactions energy: -376.846 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.247 local terms energy: -128.874637 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -34.253 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: 36 Temperature: 1.150000 Total energy: -481.436436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.206354 (E_RNA) where: Base-Base interactions energy: -347.726 where: short stacking energy: -132.864 Base-Backbone interact. energy: 0.566 local terms energy: -141.045517 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -491.769254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.769254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.450190 (E_RNA) where: Base-Base interactions energy: -360.199 where: short stacking energy: -135.709 Base-Backbone interact. energy: 0.495 local terms energy: -133.746260 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 1.681 (S_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: 36 Temperature: 1.250000 Total energy: -403.522351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.522351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.098276 (E_RNA) where: Base-Base interactions energy: -279.575 where: short stacking energy: -106.536 Base-Backbone interact. energy: -1.167 local terms energy: -132.356061 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 9.576 (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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -404.134500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.134500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.828750 (E_RNA) where: Base-Base interactions energy: -298.949 where: short stacking energy: -111.957 Base-Backbone interact. energy: -0.428 local terms energy: -109.451223 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -372.522902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.522902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.295573 (E_RNA) where: Base-Base interactions energy: -275.165 where: short stacking energy: -101.213 Base-Backbone interact. energy: 1.054 local terms energy: -116.184172 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 17.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -580.515025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.515025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653663 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.157 local terms energy: -151.327137 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -559.010827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.010827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.602842 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.602 local terms energy: -156.070413 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -42.722 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -560.069732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340214 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.237 local terms energy: -142.811554 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -44.088 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: 37 Temperature: 1.050000 Total energy: -513.605189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.605189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.049123 (E_RNA) where: Base-Base interactions energy: -378.201 where: short stacking energy: -144.329 Base-Backbone interact. energy: -0.237 local terms energy: -136.611592 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -35.193 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -514.236066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.236066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.116948 (E_RNA) where: Base-Base interactions energy: -380.616 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.179 local terms energy: -136.343278 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -485.038608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.038608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.021860 (E_RNA) where: Base-Base interactions energy: -373.795 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.011 local terms energy: -116.215528 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 4.983 (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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -480.693425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.693425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.960547 (E_RNA) where: Base-Base interactions energy: -354.521 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.508 local terms energy: -133.930957 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -419.880755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.880755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.076344 (E_RNA) where: Base-Base interactions energy: -311.374 where: short stacking energy: -116.594 Base-Backbone interact. energy: 1.181 local terms energy: -112.882921 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -388.059780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.059780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.223872 (E_RNA) where: Base-Base interactions energy: -291.394 where: short stacking energy: -104.254 Base-Backbone interact. energy: -0.349 local terms energy: -108.481456 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 12.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -347.011533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.369307 (E_RNA) where: Base-Base interactions energy: -242.081 where: short stacking energy: -98.826 Base-Backbone interact. energy: 2.722 local terms energy: -118.010205 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -590.186641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436198 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -165.157 Base-Backbone interact. energy: 0.867 local terms energy: -164.535323 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -45.856 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -571.217068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.217068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621345 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -157.684 Base-Backbone interact. energy: 0.008 local terms energy: -144.388858 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -41.548 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -563.195778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792250 (E_RNA) where: Base-Base interactions energy: -414.270 where: short stacking energy: -152.986 Base-Backbone interact. energy: 1.180 local terms energy: -150.702344 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -522.623517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.623517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222921 (E_RNA) where: Base-Base interactions energy: -376.979 where: short stacking energy: -140.024 Base-Backbone interact. energy: 1.889 local terms energy: -149.132776 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -508.569019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.569019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.895487 (E_RNA) where: Base-Base interactions energy: -382.531 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.411 local terms energy: -131.069698 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -502.515020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.515020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.747276 (E_RNA) where: Base-Base interactions energy: -359.439 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.493 local terms energy: -147.814952 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -432.803728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.803728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.205384 (E_RNA) where: Base-Base interactions energy: -320.753 where: short stacking energy: -100.061 Base-Backbone interact. energy: -0.280 local terms energy: -119.171630 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -461.764399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.764399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.117184 (E_RNA) where: Base-Base interactions energy: -334.119 where: short stacking energy: -138.662 Base-Backbone interact. energy: -1.865 local terms energy: -136.133030 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -412.048062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.048062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.628523 (E_RNA) where: Base-Base interactions energy: -306.762 where: short stacking energy: -114.534 Base-Backbone interact. energy: -0.658 local terms energy: -114.208695 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -352.925463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.925463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.037176 (E_RNA) where: Base-Base interactions energy: -244.654 where: short stacking energy: -81.400 Base-Backbone interact. energy: -1.181 local terms energy: -115.201872 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -588.351535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.775130 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.181 local terms energy: -159.654340 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -43.994 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: 39 Temperature: 0.950000 Total energy: -572.097560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351709 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -157.816 Base-Backbone interact. energy: 0.307 local terms energy: -152.042073 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -556.713853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.881413 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -150.365 Base-Backbone interact. energy: 0.612 local terms energy: -149.066890 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -529.560481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.560481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.996657 (E_RNA) where: Base-Base interactions energy: -393.192 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.806 local terms energy: -138.603878 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -511.011901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.011901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399608 (E_RNA) where: Base-Base interactions energy: -373.030 where: short stacking energy: -136.911 Base-Backbone interact. energy: 0.491 local terms energy: -139.860406 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -495.847036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.847036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.194881 (E_RNA) where: Base-Base interactions energy: -361.264 where: short stacking energy: -139.184 Base-Backbone interact. energy: 1.264 local terms energy: -140.195394 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -442.047014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.047014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.957519 (E_RNA) where: Base-Base interactions energy: -318.723 where: short stacking energy: -115.588 Base-Backbone interact. energy: 1.394 local terms energy: -130.628421 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 5.911 (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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -454.436686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.436686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.735412 (E_RNA) where: Base-Base interactions energy: -341.733 where: short stacking energy: -136.000 Base-Backbone interact. energy: -1.088 local terms energy: -123.913813 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 12.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -389.711604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.711604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.868835 (E_RNA) where: Base-Base interactions energy: -286.628 where: short stacking energy: -111.397 Base-Backbone interact. energy: 1.176 local terms energy: -114.417163 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 10.157 (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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -339.248260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.248260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.074235 (E_RNA) where: Base-Base interactions energy: -233.251 where: short stacking energy: -95.213 Base-Backbone interact. energy: 6.103 local terms energy: -122.915641 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -574.492776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.824147 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.109 local terms energy: -154.939896 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -586.460782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507268 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.244 local terms energy: -156.230442 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -557.677449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.677449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.081181 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -155.367 Base-Backbone interact. energy: 0.176 local terms energy: -151.777590 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -531.442723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.442723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.209596 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.082 local terms energy: -140.141708 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -504.890913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.890913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.907623 (E_RNA) where: Base-Base interactions energy: -369.304 where: short stacking energy: -138.574 Base-Backbone interact. energy: 1.996 local terms energy: -139.599281 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -498.744023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.744023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.501475 (E_RNA) where: Base-Base interactions energy: -363.284 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.807 local terms energy: -142.409946 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 7.757 (S_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: 40 Temperature: 1.200000 Total energy: -461.781310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.781310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.821142 (E_RNA) where: Base-Base interactions energy: -352.353 where: short stacking energy: -131.453 Base-Backbone interact. energy: -1.002 local terms energy: -116.466548 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -426.848123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.848123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.528738 (E_RNA) where: Base-Base interactions energy: -320.246 where: short stacking energy: -123.741 Base-Backbone interact. energy: 1.884 local terms energy: -114.166128 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 5.681 (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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -404.096689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.096689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.997489 (E_RNA) where: Base-Base interactions energy: -305.037 where: short stacking energy: -104.188 Base-Backbone interact. energy: -0.599 local terms energy: -102.361230 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -372.146983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.146983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.216799 (E_RNA) where: Base-Base interactions energy: -269.747 where: short stacking energy: -109.462 Base-Backbone interact. energy: -0.932 local terms energy: -112.537550 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 11.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -579.328365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.710140 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.087 local terms energy: -157.127910 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -584.324637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.379728 (E_RNA) where: Base-Base interactions energy: -428.211 where: short stacking energy: -156.624 Base-Backbone interact. energy: 0.195 local terms energy: -156.364064 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -554.009832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.480514 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -156.219 Base-Backbone interact. energy: -1.316 local terms energy: -137.574538 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -533.032534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.032534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.461972 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -150.709 Base-Backbone interact. energy: 0.340 local terms energy: -153.755101 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -505.988440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.988440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.584570 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -134.185 Base-Backbone interact. energy: 0.963 local terms energy: -124.598452 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 1.596 (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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -494.898468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.898468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.013168 (E_RNA) where: Base-Base interactions energy: -359.438 where: short stacking energy: -134.739 Base-Backbone interact. energy: -1.311 local terms energy: -141.263882 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -465.202332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.202332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.619743 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -133.913 Base-Backbone interact. energy: 0.087 local terms energy: -113.375965 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 5.417 (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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -470.298274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.298274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.456990 (E_RNA) where: Base-Base interactions energy: -342.633 where: short stacking energy: -125.125 Base-Backbone interact. energy: -0.687 local terms energy: -130.136253 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -435.569058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.569058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.503839 (E_RNA) where: Base-Base interactions energy: -314.863 where: short stacking energy: -114.776 Base-Backbone interact. energy: 1.669 local terms energy: -126.309912 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -390.940748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.940748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.732728 (E_RNA) where: Base-Base interactions energy: -287.576 where: short stacking energy: -111.143 Base-Backbone interact. energy: 3.132 local terms energy: -116.288595 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -584.489636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803702 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.275 local terms energy: -161.443864 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -582.992109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194418 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -161.897 Base-Backbone interact. energy: 0.113 local terms energy: -153.481941 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -43.194 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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -558.121696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.121696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.579694 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.312 local terms energy: -143.289264 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 1.458 (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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -513.510975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.510975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.591238 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -146.026 Base-Backbone interact. energy: 3.042 local terms energy: -125.007201 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -507.985634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.504354 (E_RNA) where: Base-Base interactions energy: -368.623 where: short stacking energy: -138.777 Base-Backbone interact. energy: -1.114 local terms energy: -143.767963 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 5.519 (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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -508.309826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.309826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.985174 (E_RNA) where: Base-Base interactions energy: -374.109 where: short stacking energy: -140.760 Base-Backbone interact. energy: 1.046 local terms energy: -136.921935 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -467.140724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.140724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.717270 (E_RNA) where: Base-Base interactions energy: -350.633 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.240 local terms energy: -124.186907 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -476.652233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.652233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.445084 (E_RNA) where: Base-Base interactions energy: -355.472 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.026 local terms energy: -123.946895 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -436.401866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.401866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.343379 (E_RNA) where: Base-Base interactions energy: -321.232 where: short stacking energy: -122.417 Base-Backbone interact. energy: -0.657 local terms energy: -126.454410 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 11.942 (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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -399.101922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.101922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.908271 (E_RNA) where: Base-Base interactions energy: -299.736 where: short stacking energy: -108.454 Base-Backbone interact. energy: -0.713 local terms energy: -103.459856 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 4.806 (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: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -585.712345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.712345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.890595 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.175 local terms energy: -160.499325 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.178 (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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -581.704784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.704784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899450 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.613 local terms energy: -152.329987 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -44.035 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: 43 Temperature: 1.000000 Total energy: -561.955823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.955823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336759 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.699 local terms energy: -153.508072 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -510.165393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.165393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764114 (E_RNA) where: Base-Base interactions energy: -366.842 where: short stacking energy: -136.397 Base-Backbone interact. energy: -1.746 local terms energy: -145.175516 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 3.599 (S_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: 43 Temperature: 1.100000 Total energy: -510.137244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.137244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.629390 (E_RNA) where: Base-Base interactions energy: -372.253 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.070 local terms energy: -139.306777 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -506.269759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.269759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.166350 (E_RNA) where: Base-Base interactions energy: -380.354 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.127 local terms energy: -126.685769 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -470.076775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.076775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.708497 (E_RNA) where: Base-Base interactions energy: -349.113 where: short stacking energy: -129.449 Base-Backbone interact. energy: -1.102 local terms energy: -129.493793 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 9.632 (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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -426.807834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.807834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.827290 (E_RNA) where: Base-Base interactions energy: -309.716 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.849 local terms energy: -127.262133 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -466.744326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.744326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.475401 (E_RNA) where: Base-Base interactions energy: -343.839 where: short stacking energy: -132.219 Base-Backbone interact. energy: 0.913 local terms energy: -128.549476 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 4.731 (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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -406.619630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.619630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.160533 (E_RNA) where: Base-Base interactions energy: -297.997 where: short stacking energy: -105.490 Base-Backbone interact. energy: -0.393 local terms energy: -119.770220 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 11.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -588.665723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983949 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -162.405 Base-Backbone interact. energy: 0.390 local terms energy: -160.509584 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -577.939355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103770 (E_RNA) where: Base-Base interactions energy: -416.166 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.825 local terms energy: -161.112773 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -526.110482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.110482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.732189 (E_RNA) where: Base-Base interactions energy: -392.939 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.548 local terms energy: -136.244516 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -536.582005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.582005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.167340 (E_RNA) where: Base-Base interactions energy: -397.242 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.414 local terms energy: -140.510693 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 1.585 (S_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: 44 Temperature: 1.100000 Total energy: -517.390293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.390293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.419814 (E_RNA) where: Base-Base interactions energy: -382.657 where: short stacking energy: -149.376 Base-Backbone interact. energy: -0.031 local terms energy: -139.135707 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -517.849027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.849027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135275 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -146.129 Base-Backbone interact. energy: 2.219 local terms energy: -141.323016 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -433.160086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.160086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.216810 (E_RNA) where: Base-Base interactions energy: -332.209 where: short stacking energy: -129.004 Base-Backbone interact. energy: -1.394 local terms energy: -109.614252 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -456.319558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.319558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.750370 (E_RNA) where: Base-Base interactions energy: -341.551 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.665 local terms energy: -125.534368 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 11.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -452.137196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.137196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.635189 (E_RNA) where: Base-Base interactions energy: -335.373 where: short stacking energy: -132.394 Base-Backbone interact. energy: 2.148 local terms energy: -125.410517 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 6.498 (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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -354.456919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.456919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.483966 (E_RNA) where: Base-Base interactions energy: -256.186 where: short stacking energy: -96.311 Base-Backbone interact. energy: -0.779 local terms energy: -109.518627 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 12.027 (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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -583.338262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.338262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.675868 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.089 local terms energy: -160.271890 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -44.614 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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -583.586013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743527 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.303 local terms energy: -160.210062 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -45.513 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -528.836860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.836860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.803338 (E_RNA) where: Base-Base interactions energy: -385.600 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.414 local terms energy: -145.790118 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -503.483792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.483792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.935571 (E_RNA) where: Base-Base interactions energy: -366.889 where: short stacking energy: -137.842 Base-Backbone interact. energy: -0.054 local terms energy: -139.988589 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -529.926246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.926246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.418549 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -137.189 Base-Backbone interact. energy: -1.757 local terms energy: -139.847930 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -522.208398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.208398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.150546 (E_RNA) where: Base-Base interactions energy: -382.667 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.336 local terms energy: -140.147097 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -433.707094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.707094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.469195 (E_RNA) where: Base-Base interactions energy: -313.782 where: short stacking energy: -122.451 Base-Backbone interact. energy: 0.549 local terms energy: -128.236328 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 7.762 (S_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: 45 Temperature: 1.250000 Total energy: -447.142090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.142090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.581472 (E_RNA) where: Base-Base interactions energy: -339.463 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.329 local terms energy: -115.789785 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -3.458 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -456.449099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.449099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.836353 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.186 local terms energy: -132.020657 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -407.924638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.924638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.088079 (E_RNA) where: Base-Base interactions energy: -305.989 where: short stacking energy: -108.545 Base-Backbone interact. energy: 0.971 local terms energy: -107.069728 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 4.163 (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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -585.618796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.618796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.739126 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.260 local terms energy: -149.673994 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -575.094158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.094158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549173 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -162.772 Base-Backbone interact. energy: 0.559 local terms energy: -152.797970 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -516.696774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.696774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.564276 (E_RNA) where: Base-Base interactions energy: -387.889 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.320 local terms energy: -133.355171 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -533.922700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.779894 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -147.368 Base-Backbone interact. energy: -1.570 local terms energy: -151.028257 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -537.967878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.967878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.211474 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -147.441 Base-Backbone interact. energy: 1.088 local terms energy: -137.904477 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -39.809 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -512.495998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.495998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.434964 (E_RNA) where: Base-Base interactions energy: -376.721 where: short stacking energy: -148.287 Base-Backbone interact. energy: 4.860 local terms energy: -141.574510 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.939 (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: 46 Temperature: 1.200000 Total energy: -467.101563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.101563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.690845 (E_RNA) where: Base-Base interactions energy: -332.722 where: short stacking energy: -125.959 Base-Backbone interact. energy: 0.618 local terms energy: -139.586070 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -444.183770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.183770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.917553 (E_RNA) where: Base-Base interactions energy: -324.853 where: short stacking energy: -125.073 Base-Backbone interact. energy: -1.272 local terms energy: -127.792067 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 9.734 (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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -434.876134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.876134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.869772 (E_RNA) where: Base-Base interactions energy: -322.568 where: short stacking energy: -126.451 Base-Backbone interact. energy: -1.549 local terms energy: -122.753577 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 11.994 (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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -441.547346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.547346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.818084 (E_RNA) where: Base-Base interactions energy: -332.383 where: short stacking energy: -122.261 Base-Backbone interact. energy: 3.163 local terms energy: -117.597915 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 5.271 (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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -588.511816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593595 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.068 local terms energy: -161.232412 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -576.197792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.197792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.290525 (E_RNA) where: Base-Base interactions energy: -423.662 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.229 local terms energy: -152.399810 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -510.116409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.116409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.121032 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -145.398 Base-Backbone interact. energy: 2.474 local terms energy: -140.485996 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 4.005 (S_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: -549.600157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.600157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.998983 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -158.213 Base-Backbone interact. energy: 2.033 local terms energy: -144.307982 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -520.774903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.774903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.597908 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.152 local terms energy: -136.829031 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 2.823 (S_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: -520.488365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.488365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.572343 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.487 local terms energy: -132.899457 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 1.084 (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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -451.198950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.198950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.422803 (E_RNA) where: Base-Base interactions energy: -342.110 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.059 local terms energy: -112.254241 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -452.313666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.313666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.375778 (E_RNA) where: Base-Base interactions energy: -331.494 where: short stacking energy: -128.315 Base-Backbone interact. energy: -1.838 local terms energy: -128.044161 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. 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: -431.608778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.608778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.937339 (E_RNA) where: Base-Base interactions energy: -308.584 where: short stacking energy: -120.772 Base-Backbone interact. energy: -1.259 local terms energy: -131.421920 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -436.109394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.109394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.576380 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.363 local terms energy: -112.010073 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -584.676874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987591 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.607 local terms energy: -158.540909 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -584.419218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.419218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608407 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.092 local terms energy: -162.806293 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -551.366191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.366191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.764414 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.540 local terms energy: -139.587730 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -41.700 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -527.973522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.973522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.911488 (E_RNA) where: Base-Base interactions energy: -381.519 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.143 local terms energy: -149.249727 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -509.886938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.886938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.684848 (E_RNA) where: Base-Base interactions energy: -367.643 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.454 local terms energy: -145.588548 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 3.798 (S_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: -518.983344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.983344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.429088 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -145.780 Base-Backbone interact. energy: 2.551 local terms energy: -141.718182 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -453.383122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.383122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.452447 (E_RNA) where: Base-Base interactions energy: -327.896 where: short stacking energy: -131.629 Base-Backbone interact. energy: -1.305 local terms energy: -132.251219 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -477.086364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.086364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.876507 (E_RNA) where: Base-Base interactions energy: -352.838 where: short stacking energy: -131.314 Base-Backbone interact. energy: -0.025 local terms energy: -128.013318 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -460.143418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.143418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.892462 (E_RNA) where: Base-Base interactions energy: -349.084 where: short stacking energy: -130.818 Base-Backbone interact. energy: 2.401 local terms energy: -115.210299 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 1.749 (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: 48 Temperature: 1.350000 Total energy: -430.707150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.707150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.084776 (E_RNA) where: Base-Base interactions energy: -323.939 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.698 local terms energy: -111.447212 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -589.311683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.311683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.774222 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.175 local terms energy: -163.009716 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -562.067683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359529 (E_RNA) where: Base-Base interactions energy: -406.167 where: short stacking energy: -152.193 Base-Backbone interact. energy: 1.474 local terms energy: -157.665719 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -571.904220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058522 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.457 local terms energy: -151.189482 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -518.513800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.513800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.226296 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -138.618 Base-Backbone interact. energy: 0.292 local terms energy: -150.849421 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -508.779809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.779809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.521535 (E_RNA) where: Base-Base interactions energy: -382.149 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.286 local terms energy: -127.086536 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -514.042632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.042632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.643141 (E_RNA) where: Base-Base interactions energy: -381.489 where: short stacking energy: -144.343 Base-Backbone interact. energy: -0.284 local terms energy: -133.869715 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -475.159402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.159402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.402541 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -136.746 Base-Backbone interact. energy: 1.111 local terms energy: -133.376770 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 13.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -472.523105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.523105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.185580 (E_RNA) where: Base-Base interactions energy: -344.439 where: short stacking energy: -128.192 Base-Backbone interact. energy: 1.327 local terms energy: -131.073456 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -426.294025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.294025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.630134 (E_RNA) where: Base-Base interactions energy: -314.090 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.460 local terms energy: -114.080120 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -433.815191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.815191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.608916 (E_RNA) where: Base-Base interactions energy: -331.238 where: short stacking energy: -123.227 Base-Backbone interact. energy: -1.236 local terms energy: -111.135054 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -589.848428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.848428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.026531 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.352 local terms energy: -162.382716 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -565.847513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.847513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133024 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.261 local terms energy: -153.043632 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -572.903266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294587 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.021 local terms energy: -148.774488 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -42.655 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: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -518.766719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.766719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.634062 (E_RNA) where: Base-Base interactions energy: -385.517 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.009 local terms energy: -138.108198 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -523.864600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.864600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.725180 (E_RNA) where: Base-Base interactions energy: -390.639 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.144 local terms energy: -133.942309 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -38.149 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -522.433076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.433076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.010222 (E_RNA) where: Base-Base interactions energy: -393.998 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.372 local terms energy: -133.639947 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -490.222162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.222162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.358857 (E_RNA) where: Base-Base interactions energy: -358.026 where: short stacking energy: -137.456 Base-Backbone interact. energy: 0.714 local terms energy: -136.046640 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -458.162373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.162373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.157148 (E_RNA) where: Base-Base interactions energy: -341.041 where: short stacking energy: -130.789 Base-Backbone interact. energy: 0.362 local terms energy: -127.730160 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -416.959503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.959503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.909221 (E_RNA) where: Base-Base interactions energy: -319.312 where: short stacking energy: -113.540 Base-Backbone interact. energy: 3.311 local terms energy: -104.908491 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -429.535968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.535968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.868710 (E_RNA) where: Base-Base interactions energy: -320.739 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.727 local terms energy: -117.401879 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -579.092670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.551081 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -162.396 Base-Backbone interact. energy: 0.047 local terms energy: -152.598894 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -582.787359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463917 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -162.638 Base-Backbone interact. energy: 0.902 local terms energy: -158.459589 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -559.403662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.403662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.503918 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -157.955 Base-Backbone interact. energy: 6.977 local terms energy: -147.213436 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -518.993962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.993962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.123087 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.700 local terms energy: -139.236167 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -542.682882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.682882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.203045 (E_RNA) where: Base-Base interactions energy: -401.067 where: short stacking energy: -147.381 Base-Backbone interact. energy: 1.378 local terms energy: -143.514301 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -507.767573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.767573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.432788 (E_RNA) where: Base-Base interactions energy: -368.850 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.375 local terms energy: -140.207201 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -505.797365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.797365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.090215 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.670 local terms energy: -127.056996 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -448.956818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.956818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.724961 (E_RNA) where: Base-Base interactions energy: -332.877 where: short stacking energy: -126.605 Base-Backbone interact. energy: 0.770 local terms energy: -127.618409 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 10.768 (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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -422.916843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.916843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.379973 (E_RNA) where: Base-Base interactions energy: -310.187 where: short stacking energy: -102.998 Base-Backbone interact. energy: 0.010 local terms energy: -114.202835 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 1.463 (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: 51 Temperature: 1.350000 Total energy: -394.697738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.697738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.384892 (E_RNA) where: Base-Base interactions energy: -286.965 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.445 local terms energy: -120.975548 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 13.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -579.411727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.411727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512851 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -165.484 Base-Backbone interact. energy: 1.276 local terms energy: -155.356923 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -572.195539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.195539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623822 (E_RNA) where: Base-Base interactions energy: -416.539 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.312 local terms energy: -155.814311 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -528.083595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.083595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394604 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -143.703 Base-Backbone interact. energy: 2.185 local terms energy: -138.442044 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -554.054987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.469346 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -155.378 Base-Backbone interact. energy: 0.794 local terms energy: -142.338413 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -509.369901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.369901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379126 (E_RNA) where: Base-Base interactions energy: -380.411 where: short stacking energy: -145.387 Base-Backbone interact. energy: 0.682 local terms energy: -131.649149 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -540.748968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.529322 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.277 local terms energy: -137.188713 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -506.722097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.722097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.618899 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.661 local terms energy: -125.300205 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -450.843176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.843176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.470215 (E_RNA) where: Base-Base interactions energy: -337.259 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.759 local terms energy: -119.453089 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -409.666324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.666324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.953883 (E_RNA) where: Base-Base interactions energy: -305.454 where: short stacking energy: -116.943 Base-Backbone interact. energy: -1.629 local terms energy: -113.871097 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -28.658 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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -407.615417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.615417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.193742 (E_RNA) where: Base-Base interactions energy: -308.677 where: short stacking energy: -114.745 Base-Backbone interact. energy: 4.191 local terms energy: -111.707952 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 8.578 (S_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: 53 Temperature: 0.900000 Total energy: -587.729240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015072 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -163.787 Base-Backbone interact. energy: 0.025 local terms energy: -156.773830 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -43.417 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -584.774826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.774826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039426 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.523 local terms energy: -153.272186 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -518.902626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.902626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.308857 (E_RNA) where: Base-Base interactions energy: -382.324 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.193 local terms energy: -137.792020 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 1.406 (S_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: 53 Temperature: 1.050000 Total energy: -540.485737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.485737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.048579 (E_RNA) where: Base-Base interactions energy: -389.721 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.363 local terms energy: -150.964874 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -512.742586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.742586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.872334 (E_RNA) where: Base-Base interactions energy: -371.368 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.483 local terms energy: -144.020887 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 3.130 (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: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -529.169569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.169569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.473161 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -133.733 Base-Backbone interact. energy: 0.515 local terms energy: -142.403703 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -37.874 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: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -501.075041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.075041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.900225 (E_RNA) where: Base-Base interactions energy: -389.989 where: short stacking energy: -143.857 Base-Backbone interact. energy: 1.809 local terms energy: -117.720661 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -443.165786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.165786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.914991 (E_RNA) where: Base-Base interactions energy: -328.606 where: short stacking energy: -125.583 Base-Backbone interact. energy: 0.207 local terms energy: -124.527741 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -403.140823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.140823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.750658 (E_RNA) where: Base-Base interactions energy: -292.104 where: short stacking energy: -107.897 Base-Backbone interact. energy: 0.333 local terms energy: -118.979707 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -484.941282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.941282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.887169 (E_RNA) where: Base-Base interactions energy: -346.089 where: short stacking energy: -125.366 Base-Backbone interact. energy: 0.624 local terms energy: -142.422718 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -583.640928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.640928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.852939 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.889 local terms energy: -152.558888 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -43.872 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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -582.815100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.815100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231565 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.399 local terms energy: -155.813970 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -46.808 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: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -558.574869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741532 (E_RNA) where: Base-Base interactions energy: -414.661 where: short stacking energy: -158.183 Base-Backbone interact. energy: 1.141 local terms energy: -145.221945 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -40.438 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: 54 Temperature: 1.050000 Total energy: -516.436982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.272731 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -146.013 Base-Backbone interact. energy: 2.465 local terms energy: -146.211551 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -35.984 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -541.839983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.839983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.594333 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -147.803 Base-Backbone interact. energy: 0.077 local terms energy: -143.130237 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -38.558 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -506.277581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.277581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.230364 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -144.122 Base-Backbone interact. energy: 1.450 local terms energy: -128.442752 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -38.963 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: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -519.413002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.413002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.869674 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -154.325 Base-Backbone interact. energy: 1.249 local terms energy: -132.796489 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -453.313736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.313736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.028960 (E_RNA) where: Base-Base interactions energy: -335.218 where: short stacking energy: -132.338 Base-Backbone interact. energy: -0.784 local terms energy: -125.026749 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 7.715 (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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -481.875794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.875794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284825 (E_RNA) where: Base-Base interactions energy: -359.311 where: short stacking energy: -129.839 Base-Backbone interact. energy: 0.788 local terms energy: -125.761283 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 2.409 (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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -370.371198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.371198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.863870 (E_RNA) where: Base-Base interactions energy: -268.493 where: short stacking energy: -110.445 Base-Backbone interact. energy: 1.104 local terms energy: -119.474745 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 16.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -583.611300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.889203 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.014 local terms energy: -168.523107 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -43.362 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -561.371218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.565707 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -146.520 Base-Backbone interact. energy: 1.943 local terms energy: -159.312380 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -573.729695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348805 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.398 local terms energy: -153.773417 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -44.517 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -537.359891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.359891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.903954 (E_RNA) where: Base-Base interactions energy: -390.792 where: short stacking energy: -139.840 Base-Backbone interact. energy: -0.426 local terms energy: -146.685258 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -37.468 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: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -515.691032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.691032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.340020 (E_RNA) where: Base-Base interactions energy: -382.425 where: short stacking energy: -141.868 Base-Backbone interact. energy: 3.400 local terms energy: -139.314934 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -517.093302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.093302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.143381 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.280 local terms energy: -121.777296 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -499.567082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.626873 (E_RNA) where: Base-Base interactions energy: -370.047 where: short stacking energy: -138.257 Base-Backbone interact. energy: 0.239 local terms energy: -132.818317 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -523.265859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.265859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.435611 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -140.660 Base-Backbone interact. energy: -0.686 local terms energy: -129.211758 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -444.262712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.262712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.883623 (E_RNA) where: Base-Base interactions energy: -334.559 where: short stacking energy: -133.656 Base-Backbone interact. energy: 0.344 local terms energy: -123.669004 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 13.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -412.242294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.242294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.127380 (E_RNA) where: Base-Base interactions energy: -297.346 where: short stacking energy: -113.685 Base-Backbone interact. energy: -1.394 local terms energy: -129.387328 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 15.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -584.071125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.071125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.271714 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.081 local terms energy: -156.965654 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -557.108082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.108082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253553 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.482 local terms energy: -136.878113 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -542.990923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.695370 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.110 local terms energy: -147.367838 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -40.350 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -571.676796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692647 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.350 local terms energy: -150.625262 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -540.239442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.239442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873795 (E_RNA) where: Base-Base interactions energy: -411.008 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.359 local terms energy: -132.506790 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -510.816723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.322898 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.006 local terms energy: -135.639656 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -529.435668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.435668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.968985 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -151.988 Base-Backbone interact. energy: 0.760 local terms energy: -137.254216 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -495.750328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.750328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.103666 (E_RNA) where: Base-Base interactions energy: -363.857 where: short stacking energy: -134.213 Base-Backbone interact. energy: 0.042 local terms energy: -133.288523 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -434.238712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.238712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.644467 (E_RNA) where: Base-Base interactions energy: -319.310 where: short stacking energy: -121.346 Base-Backbone interact. energy: -0.329 local terms energy: -120.005576 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -440.535554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.535554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.197079 (E_RNA) where: Base-Base interactions energy: -333.337 where: short stacking energy: -120.625 Base-Backbone interact. energy: 0.533 local terms energy: -116.393101 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -586.641218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.641218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817329 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.048 local terms energy: -158.139167 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -555.906824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206104 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.087 local terms energy: -142.961593 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -563.731062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983198 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -150.920 Base-Backbone interact. energy: 0.137 local terms energy: -152.017909 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -569.498574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773733 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.293 local terms energy: -151.688466 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -534.294523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.294523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.722956 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.001 local terms energy: -131.413434 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -544.620663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.620663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.368724 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.376 local terms energy: -144.786948 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -513.786116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.786116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.244769 (E_RNA) where: Base-Base interactions energy: -378.581 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.823 local terms energy: -134.839901 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -508.828376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.828376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.658754 (E_RNA) where: Base-Base interactions energy: -376.555 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.266 local terms energy: -132.838430 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.075 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -452.200082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.200082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.765325 (E_RNA) where: Base-Base interactions energy: -349.900 where: short stacking energy: -127.915 Base-Backbone interact. energy: 0.223 local terms energy: -108.088091 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 5.565 (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: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -438.613907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.613907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.498550 (E_RNA) where: Base-Base interactions energy: -330.366 where: short stacking energy: -119.908 Base-Backbone interact. energy: 3.346 local terms energy: -122.479118 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 10.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -566.282502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498076 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -153.769 Base-Backbone interact. energy: 0.923 local terms energy: -150.826255 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -578.440239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955097 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -161.471 Base-Backbone interact. energy: 1.797 local terms energy: -153.450258 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -581.679575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758937 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.825 local terms energy: -159.908360 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -554.230573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.230573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661898 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -151.918 Base-Backbone interact. energy: 1.052 local terms energy: -142.916329 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -540.324178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.324178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.437396 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -148.606 Base-Backbone interact. energy: -1.084 local terms energy: -137.462341 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -517.757410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.757410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.937614 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.500 local terms energy: -128.019791 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 2.180 (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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -511.344393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.344393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.255495 (E_RNA) where: Base-Base interactions energy: -375.089 where: short stacking energy: -134.493 Base-Backbone interact. energy: 1.214 local terms energy: -138.381245 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -40.424 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -499.263314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.263314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.599789 (E_RNA) where: Base-Base interactions energy: -361.499 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.265 local terms energy: -138.836605 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -464.708103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.708103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.945321 (E_RNA) where: Base-Base interactions energy: -349.188 where: short stacking energy: -135.270 Base-Backbone interact. energy: -0.161 local terms energy: -120.596730 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -426.656316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.656316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.808517 (E_RNA) where: Base-Base interactions energy: -327.756 where: short stacking energy: -124.601 Base-Backbone interact. energy: -0.115 local terms energy: -109.937810 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 11.152 (S_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: 59 Temperature: 0.900000 Total energy: -569.757229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.757229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.936790 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -154.952 Base-Backbone interact. energy: 0.896 local terms energy: -150.040242 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -585.664110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.664110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037233 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.186 local terms energy: -157.170280 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -567.827793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.827793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248455 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.200 local terms energy: -153.660404 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -563.749038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.757837 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.435 local terms energy: -145.035891 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -545.655380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959420 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -148.291 Base-Backbone interact. energy: 0.740 local terms energy: -155.069705 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -510.406538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.406538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.288644 (E_RNA) where: Base-Base interactions energy: -377.640 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.295 local terms energy: -134.353683 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -518.276603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.276603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.800203 (E_RNA) where: Base-Base interactions energy: -377.243 where: short stacking energy: -140.993 Base-Backbone interact. energy: 2.508 local terms energy: -145.064971 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -490.346581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.346581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.347942 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.135 local terms energy: -136.152230 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 3.001 (S_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: 59 Temperature: 1.300000 Total energy: -431.925825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.925825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.361570 (E_RNA) where: Base-Base interactions energy: -329.858 where: short stacking energy: -126.814 Base-Backbone interact. energy: -0.581 local terms energy: -113.364785 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -449.681919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.681919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.367090 (E_RNA) where: Base-Base interactions energy: -336.917 where: short stacking energy: -131.116 Base-Backbone interact. energy: -2.755 local terms energy: -118.695245 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -593.874168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.874168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139452 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.225 local terms energy: -164.701584 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -568.867694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.270680 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -156.464 Base-Backbone interact. energy: 2.245 local terms energy: -152.797391 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -39.327 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: 60 Temperature: 1.000000 Total energy: -571.552028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654186 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -158.286 Base-Backbone interact. energy: -1.666 local terms energy: -150.171911 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -42.733 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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -561.919401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.919401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554407 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.034 local terms energy: -150.930169 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -517.919408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.919408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.009497 (E_RNA) where: Base-Base interactions energy: -376.700 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.058 local terms energy: -142.250909 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -532.392638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.392638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.798492 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -146.794 Base-Backbone interact. energy: 0.960 local terms energy: -150.112513 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -495.373633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.373633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.393300 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.112 local terms energy: -133.620178 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -509.957619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.957619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.688480 (E_RNA) where: Base-Base interactions energy: -370.339 where: short stacking energy: -137.353 Base-Backbone interact. energy: -1.475 local terms energy: -138.874030 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -41.654 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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -472.494159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.494159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.282852 (E_RNA) where: Base-Base interactions energy: -351.592 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.613 local terms energy: -126.077101 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -434.777780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.777780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.979283 (E_RNA) where: Base-Base interactions energy: -318.600 where: short stacking energy: -115.120 Base-Backbone interact. energy: 1.499 local terms energy: -129.082272 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -588.682800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.911971 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.547 local terms energy: -156.128553 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -582.088171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843346 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.687 local terms energy: -157.755462 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -563.964718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.214820 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -150.861 Base-Backbone interact. energy: 3.669 local terms energy: -160.169995 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -41.588 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -569.738800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.738800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.147214 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -158.534 Base-Backbone interact. energy: 0.387 local terms energy: -153.653197 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -522.077162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.077162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.626662 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -137.086 Base-Backbone interact. energy: 1.060 local terms energy: -140.443105 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -41.287 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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -502.715507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.715507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.733724 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -140.009 Base-Backbone interact. energy: 1.479 local terms energy: -136.879140 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -522.228173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.228173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.103743 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -149.883 Base-Backbone interact. energy: 1.244 local terms energy: -134.141760 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -513.875555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.875555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.590370 (E_RNA) where: Base-Base interactions energy: -379.285 where: short stacking energy: -137.169 Base-Backbone interact. energy: 0.888 local terms energy: -136.193373 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -39.736 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -464.842912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.842912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.564916 (E_RNA) where: Base-Base interactions energy: -352.421 where: short stacking energy: -125.666 Base-Backbone interact. energy: 0.272 local terms energy: -115.416164 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -425.907044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.907044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.224766 (E_RNA) where: Base-Base interactions energy: -315.207 where: short stacking energy: -115.571 Base-Backbone interact. energy: -0.642 local terms energy: -120.271494 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -583.296257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.296257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.547213 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.748 local terms energy: -155.718185 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -586.062602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393227 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.758 local terms energy: -163.603846 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -45.260 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: 62 Temperature: 1.000000 Total energy: -571.314970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.314970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.471659 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -162.269 Base-Backbone interact. energy: 0.455 local terms energy: -154.163315 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -42.711 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: 62 Temperature: 1.050000 Total energy: -545.190966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.190966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.478511 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -149.175 Base-Backbone interact. energy: 0.373 local terms energy: -143.145726 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -40.635 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -524.844310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.844310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.917004 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.842 local terms energy: -129.736395 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -505.663710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.663710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.739836 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -143.329 Base-Backbone interact. energy: 3.236 local terms energy: -127.695583 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -34.811 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -518.578180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.578180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.372751 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -146.503 Base-Backbone interact. energy: 1.630 local terms energy: -133.053795 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -506.327025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.327025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.349771 (E_RNA) where: Base-Base interactions energy: -388.608 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.625 local terms energy: -118.116438 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -438.290037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.290037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.838570 (E_RNA) where: Base-Base interactions energy: -335.840 where: short stacking energy: -125.018 Base-Backbone interact. energy: 0.370 local terms energy: -111.368447 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -31.036 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: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -463.533756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.533756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.226694 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.709 local terms energy: -109.359042 where: bonds (distance) C4'-P energy: -5.666 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 3.693 (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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -590.050121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.135610 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -159.203 Base-Backbone interact. energy: -1.072 local terms energy: -154.704351 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -45.803 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -577.982068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.982068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.226974 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.239 local terms energy: -151.049050 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -576.544990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921166 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.417 local terms energy: -157.153593 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -535.301214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.301214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.580248 (E_RNA) where: Base-Base interactions energy: -395.997 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.104 local terms energy: -139.479531 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -525.432541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.432541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656692 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -139.581 Base-Backbone interact. energy: -1.233 local terms energy: -131.004660 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -535.845116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.845116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.964618 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -147.236 Base-Backbone interact. energy: 3.065 local terms energy: -137.461913 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -41.643 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -498.037023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.037023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.171797 (E_RNA) where: Base-Base interactions energy: -370.939 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.418 local terms energy: -127.814550 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -492.958562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.958562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.747873 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -135.029 Base-Backbone interact. energy: 3.540 local terms energy: -124.832236 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -431.371570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.371570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.565296 (E_RNA) where: Base-Base interactions energy: -318.293 where: short stacking energy: -111.232 Base-Backbone interact. energy: -0.295 local terms energy: -116.977838 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -459.348816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.348816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.073917 (E_RNA) where: Base-Base interactions energy: -339.269 where: short stacking energy: -130.727 Base-Backbone interact. energy: 1.156 local terms energy: -126.961167 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 5.725 (S_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: -589.407008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.590938 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.572 local terms energy: -153.672290 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -45.509 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -582.066422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.066422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.303381 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.291 local terms energy: -158.987213 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -579.985129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215774 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.110 local terms energy: -156.487867 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -549.057589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.057589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594354 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -145.478 Base-Backbone interact. energy: 2.729 local terms energy: -149.258424 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -526.189777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.189777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515191 (E_RNA) where: Base-Base interactions energy: -398.262 where: short stacking energy: -146.468 Base-Backbone interact. energy: -0.552 local terms energy: -127.701368 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -508.463622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.463622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.282525 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -149.079 Base-Backbone interact. energy: 1.331 local terms energy: -132.399111 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -512.694181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.694181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.209412 (E_RNA) where: Base-Base interactions energy: -388.582 where: short stacking energy: -146.271 Base-Backbone interact. energy: 0.306 local terms energy: -124.933581 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -37.461 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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -495.735570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.735570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.035885 (E_RNA) where: Base-Base interactions energy: -380.832 where: short stacking energy: -140.003 Base-Backbone interact. energy: 0.739 local terms energy: -116.942587 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -469.840333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.840333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.043006 (E_RNA) where: Base-Base interactions energy: -346.889 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.603 local terms energy: -129.550790 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -419.270372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.270372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.171393 (E_RNA) where: Base-Base interactions energy: -312.409 where: short stacking energy: -116.041 Base-Backbone interact. energy: -1.741 local terms energy: -113.021357 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 7.901 (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: 65 Temperature: 0.900000 Total energy: -592.892157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049602 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.341 local terms energy: -156.567150 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -46.417 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -594.585969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686718 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.019 local terms energy: -164.085026 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -577.282537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.282537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408092 (E_RNA) where: Base-Base interactions energy: -416.938 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.332 local terms energy: -160.640973 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -550.797713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.797713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.095871 (E_RNA) where: Base-Base interactions energy: -407.320 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.641 local terms energy: -143.134998 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -39.821 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: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -533.697312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.697312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.114056 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -148.048 Base-Backbone interact. energy: -0.578 local terms energy: -138.747201 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -527.993518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.993518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.298890 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -148.743 Base-Backbone interact. energy: -1.067 local terms energy: -137.371495 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -39.130 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: 65 Temperature: 1.200000 Total energy: -503.370480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.370480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.170584 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -133.095 Base-Backbone interact. energy: 2.606 local terms energy: -138.364128 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 1.800 (S_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: 65 Temperature: 1.250000 Total energy: -506.210053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.210053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.526668 (E_RNA) where: Base-Base interactions energy: -371.195 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.377 local terms energy: -136.954002 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -491.310547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.310547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.500084 (E_RNA) where: Base-Base interactions energy: -359.333 where: short stacking energy: -136.099 Base-Backbone interact. energy: -2.511 local terms energy: -136.655847 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -421.177957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.177957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.655390 (E_RNA) where: Base-Base interactions energy: -314.605 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.742 local terms energy: -120.309031 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 14.477 (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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -584.758311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.758311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838965 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -160.199 Base-Backbone interact. energy: 1.908 local terms energy: -155.598618 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -581.297709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379767 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.382 local terms energy: -157.404945 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -581.393633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541774 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.256 local terms energy: -159.596386 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -549.562258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.146818 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.819 local terms energy: -146.856484 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -42.229 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -534.254001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.254001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.510674 (E_RNA) where: Base-Base interactions energy: -386.371 where: short stacking energy: -139.960 Base-Backbone interact. energy: 1.751 local terms energy: -150.890301 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -532.455469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.849236 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -153.486 Base-Backbone interact. energy: 0.379 local terms energy: -135.814565 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -491.546371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.546371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.097257 (E_RNA) where: Base-Base interactions energy: -363.162 where: short stacking energy: -131.689 Base-Backbone interact. energy: -1.507 local terms energy: -128.428381 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -511.100351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.100351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.702074 (E_RNA) where: Base-Base interactions energy: -378.195 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.344 local terms energy: -135.163044 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -461.075343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.075343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.656497 (E_RNA) where: Base-Base interactions energy: -337.997 where: short stacking energy: -124.655 Base-Backbone interact. energy: -0.449 local terms energy: -125.210530 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -441.882097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.882097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.746851 (E_RNA) where: Base-Base interactions energy: -318.068 where: short stacking energy: -112.335 Base-Backbone interact. energy: 0.788 local terms energy: -130.466408 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 5.865 (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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -598.100084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.100084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.174800 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.000 local terms energy: -166.325109 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -582.632043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.632043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.814984 (E_RNA) where: Base-Base interactions energy: -425.090 where: short stacking energy: -158.553 Base-Backbone interact. energy: 0.459 local terms energy: -158.183890 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -572.850346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.850346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128096 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.191 local terms energy: -147.267475 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -554.471971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.471971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382579 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -153.298 Base-Backbone interact. energy: 2.114 local terms energy: -152.141668 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -43.637 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: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -538.777143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.777143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.196219 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -151.084 Base-Backbone interact. energy: 0.916 local terms energy: -136.465998 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -512.256025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.256025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.553375 (E_RNA) where: Base-Base interactions energy: -385.019 where: short stacking energy: -147.507 Base-Backbone interact. energy: 1.471 local terms energy: -129.005262 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -533.800119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.800119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.148084 (E_RNA) where: Base-Base interactions energy: -400.429 where: short stacking energy: -150.649 Base-Backbone interact. energy: 5.544 local terms energy: -139.263001 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -42.218 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: 67 Temperature: 1.250000 Total energy: -508.691522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.691522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.157167 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.065 local terms energy: -136.304103 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -38.012 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -444.930436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.930436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.640496 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -117.906 Base-Backbone interact. energy: -1.206 local terms energy: -121.834095 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 3.710 (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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -450.371702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.211734 (E_RNA) where: Base-Base interactions energy: -336.104 where: short stacking energy: -119.296 Base-Backbone interact. energy: 0.947 local terms energy: -119.054765 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -594.044312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.044312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180315 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -163.892 Base-Backbone interact. energy: -1.001 local terms energy: -155.247084 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -598.020190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191592 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.491 local terms energy: -167.372851 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -553.195126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.195126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.956687 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -151.286 Base-Backbone interact. energy: -0.727 local terms energy: -152.619482 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -45.145 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: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -567.645592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.800078 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.212 local terms energy: -147.600524 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -44.779 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: 68 Temperature: 1.100000 Total energy: -528.013375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.013375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.776468 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -145.658 Base-Backbone interact. energy: 0.099 local terms energy: -137.230100 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -541.143769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.143769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.454310 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -147.275 Base-Backbone interact. energy: 0.169 local terms energy: -141.415639 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -530.650928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.650928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.098824 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -144.812 Base-Backbone interact. energy: 1.251 local terms energy: -137.688502 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -510.531551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.531551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167476 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.023 local terms energy: -145.506756 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -478.054651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.054651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.407603 (E_RNA) where: Base-Base interactions energy: -356.164 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.875 local terms energy: -123.817014 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -423.440526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.440526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.958083 (E_RNA) where: Base-Base interactions energy: -314.959 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.264 local terms energy: -123.734864 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 15.518 (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: 69 Temperature: 0.900000 Total energy: -585.593909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871428 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.165 local terms energy: -153.745878 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -44.778 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -597.919922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.919922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.056980 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.042 local terms energy: -164.904076 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -555.445396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.445396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.694401 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -151.631 Base-Backbone interact. energy: 0.758 local terms energy: -147.782816 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -41.618 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -568.320772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.320772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639793 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -157.884 Base-Backbone interact. energy: 0.097 local terms energy: -142.369130 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -42.630 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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -529.026543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.026543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.356547 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -150.142 Base-Backbone interact. energy: -1.177 local terms energy: -143.040647 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 4.330 (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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -548.943491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.943491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240320 (E_RNA) where: Base-Base interactions energy: -406.769 where: short stacking energy: -148.643 Base-Backbone interact. energy: 0.609 local terms energy: -143.080349 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -544.491346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.775795 (E_RNA) where: Base-Base interactions energy: -409.104 where: short stacking energy: -155.130 Base-Backbone interact. energy: 0.796 local terms energy: -136.467833 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -43.023 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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -479.652563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.652563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.927964 (E_RNA) where: Base-Base interactions energy: -358.390 where: short stacking energy: -140.137 Base-Backbone interact. energy: 0.012 local terms energy: -123.549477 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -35.166 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -498.424281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.424281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.319878 (E_RNA) where: Base-Base interactions energy: -374.010 where: short stacking energy: -134.331 Base-Backbone interact. energy: 0.183 local terms energy: -126.492967 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -427.390253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.390253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.857111 (E_RNA) where: Base-Base interactions energy: -318.664 where: short stacking energy: -118.076 Base-Backbone interact. energy: 1.144 local terms energy: -117.336706 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -608.997585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.997585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.105310 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.006 local terms energy: -166.705824 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -586.894146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228044 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.205 local terms energy: -161.083836 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -576.891348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.891348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.000954 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.115 local terms energy: -155.137654 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -44.934 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -550.695500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414153 (E_RNA) where: Base-Base interactions energy: -411.565 where: short stacking energy: -151.626 Base-Backbone interact. energy: 1.038 local terms energy: -140.887450 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -550.562384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912578 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -150.441 Base-Backbone interact. energy: 3.077 local terms energy: -147.046537 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -525.307005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.307005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.677239 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -140.287 Base-Backbone interact. energy: -2.245 local terms energy: -143.509481 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -528.595235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.595235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.055473 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -149.068 Base-Backbone interact. energy: 1.883 local terms energy: -128.003128 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -480.160422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.160422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.135136 (E_RNA) where: Base-Base interactions energy: -352.001 where: short stacking energy: -134.647 Base-Backbone interact. energy: 0.237 local terms energy: -132.371532 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -505.072924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.072924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.536324 (E_RNA) where: Base-Base interactions energy: -378.870 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.130 local terms energy: -128.536511 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 2.463 (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: 70 Temperature: 1.350000 Total energy: -422.656611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.656611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.926488 (E_RNA) where: Base-Base interactions energy: -307.201 where: short stacking energy: -117.547 Base-Backbone interact. energy: -0.993 local terms energy: -120.732248 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -614.689023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.689023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.148847 (E_RNA) where: Base-Base interactions energy: -440.959 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.002 local terms energy: -174.248758 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -576.435664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217007 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.187 local terms energy: -156.002749 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -45.245 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: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -574.803811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065234 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.196 local terms energy: -156.453089 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -542.682639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.682639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.065664 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -151.850 Base-Backbone interact. energy: 0.090 local terms energy: -142.853225 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -531.712450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.712450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.961721 (E_RNA) where: Base-Base interactions energy: -384.906 where: short stacking energy: -142.737 Base-Backbone interact. energy: 0.399 local terms energy: -148.455065 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -528.283374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.283374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.403464 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -145.637 Base-Backbone interact. energy: 0.954 local terms energy: -137.686744 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -519.156109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.156109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.273296 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.634 local terms energy: -128.579503 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -495.291222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.291222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.585160 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -141.793 Base-Backbone interact. energy: 0.988 local terms energy: -126.041322 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -482.140187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.140187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.416354 (E_RNA) where: Base-Base interactions energy: -364.257 where: short stacking energy: -126.714 Base-Backbone interact. energy: 0.867 local terms energy: -120.027083 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -410.923044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.923044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.703231 (E_RNA) where: Base-Base interactions energy: -312.154 where: short stacking energy: -112.142 Base-Backbone interact. energy: 2.882 local terms energy: -115.431322 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -31.375 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -580.253549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.253549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373263 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.262 local terms energy: -155.588394 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -602.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.213210 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.003 local terms energy: -169.403624 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -572.521289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.521289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.025564 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.916 local terms energy: -155.045252 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -546.384304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.384304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.789233 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -147.758 Base-Backbone interact. energy: 2.201 local terms energy: -147.595590 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -532.315432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.315432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.789867 (E_RNA) where: Base-Base interactions energy: -389.035 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.483 local terms energy: -143.271673 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -40.008 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -536.334682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.334682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.017898 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -150.507 Base-Backbone interact. energy: 0.568 local terms energy: -139.374848 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -510.688645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.688645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.351586 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -142.864 Base-Backbone interact. energy: -0.017 local terms energy: -127.490136 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -505.931506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.931506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.290640 (E_RNA) where: Base-Base interactions energy: -364.630 where: short stacking energy: -138.916 Base-Backbone interact. energy: -0.321 local terms energy: -142.339758 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -479.911301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.911301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.160104 (E_RNA) where: Base-Base interactions energy: -359.260 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.213 local terms energy: -122.686703 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -406.032890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.032890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.998272 (E_RNA) where: Base-Base interactions energy: -299.016 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.615 local terms energy: -118.366571 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -29.008 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -580.530160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.530160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.721393 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.184 local terms energy: -152.644013 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -601.521414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.783096 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -167.993 Base-Backbone interact. energy: 0.004 local terms energy: -164.324669 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -582.026240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.026240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.321649 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.208 local terms energy: -149.040410 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -551.732300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.732300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963057 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.816 local terms energy: -150.148933 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -547.426310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.426310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128595 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -152.707 Base-Backbone interact. energy: 2.333 local terms energy: -140.820326 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -513.925484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.925484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.079212 (E_RNA) where: Base-Base interactions energy: -370.959 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.016 local terms energy: -145.104559 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -546.661346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.064333 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -149.170 Base-Backbone interact. energy: 3.758 local terms energy: -141.620128 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -41.105 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: 73 Temperature: 1.250000 Total energy: -495.909134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.909134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.416284 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.650 local terms energy: -133.105092 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -496.048372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.048372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.953871 (E_RNA) where: Base-Base interactions energy: -363.525 where: short stacking energy: -131.586 Base-Backbone interact. energy: -0.279 local terms energy: -133.150024 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -445.925776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.925776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.883961 (E_RNA) where: Base-Base interactions energy: -332.034 where: short stacking energy: -131.446 Base-Backbone interact. energy: 0.099 local terms energy: -124.949478 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -606.636717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.636717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.689690 (E_RNA) where: Base-Base interactions energy: -445.348 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.043 local terms energy: -161.298848 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.283 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -581.794784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994217 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.276 local terms energy: -158.663124 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -552.340395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639395 (E_RNA) where: Base-Base interactions energy: -406.408 where: short stacking energy: -158.740 Base-Backbone interact. energy: -1.366 local terms energy: -145.026099 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -571.405955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.656391 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -160.451 Base-Backbone interact. energy: 0.185 local terms energy: -147.809259 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -545.414721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.414721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.860994 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -151.222 Base-Backbone interact. energy: 1.976 local terms energy: -154.516298 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -43.961 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -516.273323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.273323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.950864 (E_RNA) where: Base-Base interactions energy: -387.575 where: short stacking energy: -145.095 Base-Backbone interact. energy: 0.030 local terms energy: -129.405380 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -501.842003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.842003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.230133 (E_RNA) where: Base-Base interactions energy: -369.647 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.115 local terms energy: -132.467702 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -525.996031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.996031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.749647 (E_RNA) where: Base-Base interactions energy: -394.332 where: short stacking energy: -148.229 Base-Backbone interact. energy: 1.574 local terms energy: -133.992020 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -38.612 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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -504.310226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.310226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.809491 (E_RNA) where: Base-Base interactions energy: -380.950 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.435 local terms energy: -123.424767 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -451.156089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.156089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.574119 (E_RNA) where: Base-Base interactions energy: -357.885 where: short stacking energy: -135.684 Base-Backbone interact. energy: 1.668 local terms energy: -101.357198 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -602.301955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.396311 (E_RNA) where: Base-Base interactions energy: -441.878 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.001 local terms energy: -160.734824 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -559.573938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.057865 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.513 local terms energy: -152.881868 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -43.257 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -576.607581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.607581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.955466 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -162.221 Base-Backbone interact. energy: 1.016 local terms energy: -151.985041 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -554.582650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.582650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961545 (E_RNA) where: Base-Base interactions energy: -404.420 where: short stacking energy: -145.959 Base-Backbone interact. energy: -1.128 local terms energy: -149.413416 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -568.649393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.066277 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -158.762 Base-Backbone interact. energy: -1.405 local terms energy: -150.768298 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -504.578738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.578738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.171129 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.119 local terms energy: -134.895678 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -516.441272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.441272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.113865 (E_RNA) where: Base-Base interactions energy: -379.461 where: short stacking energy: -142.135 Base-Backbone interact. energy: 0.610 local terms energy: -138.262818 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -501.476015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.476015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252437 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -136.980 Base-Backbone interact. energy: -0.551 local terms energy: -139.945427 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -468.012366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.012366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.776370 (E_RNA) where: Base-Base interactions energy: -362.976 where: short stacking energy: -134.386 Base-Backbone interact. energy: 1.874 local terms energy: -111.674040 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -451.470687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.470687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.455574 (E_RNA) where: Base-Base interactions energy: -332.030 where: short stacking energy: -130.937 Base-Backbone interact. energy: -0.287 local terms energy: -126.138823 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -601.034485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223161 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.000 local terms energy: -161.196800 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -563.354386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.728686 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -158.088 Base-Backbone interact. energy: -1.684 local terms energy: -144.583103 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -574.387073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.387073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687862 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -162.363 Base-Backbone interact. energy: 1.090 local terms energy: -153.879142 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -545.651184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.651184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.900315 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.287 local terms energy: -134.958361 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -569.453303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.655685 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.270 local terms energy: -146.626841 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -514.611307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.611307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.725753 (E_RNA) where: Base-Base interactions energy: -373.363 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.461 local terms energy: -142.901037 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -521.590067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.590067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.920702 (E_RNA) where: Base-Base interactions energy: -388.554 where: short stacking energy: -143.798 Base-Backbone interact. energy: 0.384 local terms energy: -133.751515 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -509.872106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.872106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.073810 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.166 local terms energy: -134.407432 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 1.202 (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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -477.797298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.797298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.429289 (E_RNA) where: Base-Base interactions energy: -349.957 where: short stacking energy: -120.689 Base-Backbone interact. energy: -0.632 local terms energy: -128.840252 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -434.070944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.772335 (E_RNA) where: Base-Base interactions energy: -316.915 where: short stacking energy: -121.847 Base-Backbone interact. energy: -0.235 local terms energy: -124.622478 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -612.070419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.070419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.367897 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -178.021 Base-Backbone interact. energy: -0.001 local terms energy: -161.453636 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -575.626620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.676344 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.586 local terms energy: -146.435065 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -43.030 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -557.925876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.925876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.979602 (E_RNA) where: Base-Base interactions energy: -415.716 where: short stacking energy: -160.867 Base-Backbone interact. energy: -1.139 local terms energy: -142.611282 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -573.256738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.256738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455134 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.221 local terms energy: -150.181042 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -541.678709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.678709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.970117 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.978 local terms energy: -144.063523 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -514.886802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.961279 (E_RNA) where: Base-Base interactions energy: -385.390 where: short stacking energy: -147.694 Base-Backbone interact. energy: 0.934 local terms energy: -132.506062 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -511.906203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039005 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.685 local terms energy: -140.320654 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -494.050190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.050190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373818 (E_RNA) where: Base-Base interactions energy: -376.782 where: short stacking energy: -137.416 Base-Backbone interact. energy: 1.363 local terms energy: -120.954716 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -505.571619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.571619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.914609 (E_RNA) where: Base-Base interactions energy: -375.631 where: short stacking energy: -140.693 Base-Backbone interact. energy: 0.136 local terms energy: -131.419458 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -401.753028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.753028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.277060 (E_RNA) where: Base-Base interactions energy: -285.074 where: short stacking energy: -99.745 Base-Backbone interact. energy: 1.581 local terms energy: -125.784537 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 7.524 (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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -607.326238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.326238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.363982 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.015 local terms energy: -171.566503 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -581.633661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933383 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.122 local terms energy: -161.480299 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -580.961033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.393274 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -163.922 Base-Backbone interact. energy: -1.004 local terms energy: -157.297468 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -547.191667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.191667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.811522 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.359 local terms energy: -149.857715 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -41.481 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -537.103850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.103850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559699 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -139.005 Base-Backbone interact. energy: 3.702 local terms energy: -137.752026 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -534.311745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.311745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.067978 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -144.904 Base-Backbone interact. energy: 0.874 local terms energy: -140.219285 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -37.015 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: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -508.950705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.950705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.886342 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -140.583 Base-Backbone interact. energy: 5.753 local terms energy: -141.157398 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 4.936 (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: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -510.211879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.211879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.498179 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.283 local terms energy: -130.346054 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -476.887619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.887619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.060412 (E_RNA) where: Base-Base interactions energy: -353.558 where: short stacking energy: -127.553 Base-Backbone interact. energy: 0.677 local terms energy: -125.179509 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -412.576994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.576994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.992051 (E_RNA) where: Base-Base interactions energy: -307.559 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.227 local terms energy: -115.206367 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 10.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -610.908610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.908610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.978386 (E_RNA) where: Base-Base interactions energy: -451.734 where: short stacking energy: -175.807 Base-Backbone interact. energy: -0.000 local terms energy: -159.472889 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -579.534681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.804248 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.146 local terms energy: -154.450641 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -590.871602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.871602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.989371 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.325 local terms energy: -163.960953 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -551.362588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.362588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.708227 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -148.650 Base-Backbone interact. energy: 1.498 local terms energy: -150.377528 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -540.864660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.864660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245372 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -144.283 Base-Backbone interact. energy: 0.851 local terms energy: -144.470307 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -502.552594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.552594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.062530 (E_RNA) where: Base-Base interactions energy: -386.586 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.391 local terms energy: -120.085382 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -512.492229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.492229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.402093 (E_RNA) where: Base-Base interactions energy: -375.812 where: short stacking energy: -141.298 Base-Backbone interact. energy: 3.067 local terms energy: -141.657724 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 1.910 (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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -491.279519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.279519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.723251 (E_RNA) where: Base-Base interactions energy: -359.174 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.240 local terms energy: -133.308833 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -38.387 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -511.624590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.624590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.169028 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -144.570 Base-Backbone interact. energy: 1.773 local terms energy: -130.435240 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -414.124922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.124922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.734828 (E_RNA) where: Base-Base interactions energy: -295.493 where: short stacking energy: -113.182 Base-Backbone interact. energy: -0.327 local terms energy: -128.914999 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 10.610 (S_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: 80 Temperature: 0.900000 Total energy: -604.483142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.483142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836520 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.003 local terms energy: -164.109305 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -574.424808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.622277 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.195 local terms energy: -149.221147 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -577.942305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281899 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.218 local terms energy: -161.023532 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -539.137028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.137028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.260148 (E_RNA) where: Base-Base interactions energy: -397.176 where: short stacking energy: -143.350 Base-Backbone interact. energy: 1.846 local terms energy: -143.929683 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -520.898621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.898621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.295307 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -144.466 Base-Backbone interact. energy: 1.656 local terms energy: -140.047122 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -526.496534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.496534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.105819 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.630 local terms energy: -126.453310 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.609 (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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -488.307125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.307125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.997983 (E_RNA) where: Base-Base interactions energy: -360.895 where: short stacking energy: -134.090 Base-Backbone interact. energy: 7.884 local terms energy: -137.987654 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 2.691 (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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -505.820492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.820492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.404018 (E_RNA) where: Base-Base interactions energy: -379.548 where: short stacking energy: -133.432 Base-Backbone interact. energy: 2.033 local terms energy: -128.888462 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -35.173 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -429.941588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.941588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.407735 (E_RNA) where: Base-Base interactions energy: -317.526 where: short stacking energy: -130.359 Base-Backbone interact. energy: -0.285 local terms energy: -130.596841 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -35.175 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -475.235680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.235680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.394076 (E_RNA) where: Base-Base interactions energy: -352.337 where: short stacking energy: -128.508 Base-Backbone interact. energy: 0.653 local terms energy: -124.709598 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -611.542159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.662662 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -167.430 Base-Backbone interact. energy: 0.408 local terms energy: -176.068503 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -587.726202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.031211 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.149 local terms energy: -152.693340 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -571.252296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.252296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690555 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.023 local terms energy: -145.662672 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -549.428994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.428994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036873 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -145.128 Base-Backbone interact. energy: -0.302 local terms energy: -140.995794 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -42.299 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -531.065471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.065471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.946183 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -143.646 Base-Backbone interact. energy: 2.255 local terms energy: -152.152752 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -531.180647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.180647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.525484 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -149.626 Base-Backbone interact. energy: 0.193 local terms energy: -138.971136 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -488.027558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.027558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.949014 (E_RNA) where: Base-Base interactions energy: -356.987 where: short stacking energy: -131.665 Base-Backbone interact. energy: 1.163 local terms energy: -133.124743 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -467.602310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.602310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.903286 (E_RNA) where: Base-Base interactions energy: -346.105 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.377 local terms energy: -127.421243 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 6.301 (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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -493.245796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.245796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.364645 (E_RNA) where: Base-Base interactions energy: -365.169 where: short stacking energy: -130.502 Base-Backbone interact. energy: 0.570 local terms energy: -129.765416 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -479.823927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.823927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.714018 (E_RNA) where: Base-Base interactions energy: -373.083 where: short stacking energy: -130.714 Base-Backbone interact. energy: 1.404 local terms energy: -110.034631 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -612.259742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.259742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.593741 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.289 local terms energy: -168.995055 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.334 (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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -587.308858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.724499 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.494 local terms energy: -168.350141 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -569.020133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.276446 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -157.066 Base-Backbone interact. energy: 0.161 local terms energy: -151.290879 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -544.286387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.286387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730173 (E_RNA) where: Base-Base interactions energy: -400.403 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.249 local terms energy: -144.077580 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -540.265152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.265152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.698017 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.736 local terms energy: -136.812041 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -527.737716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.737716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.307838 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -146.322 Base-Backbone interact. energy: 0.389 local terms energy: -152.537651 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 4.570 (S_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: 82 Temperature: 1.200000 Total energy: -501.711401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.711401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178358 (E_RNA) where: Base-Base interactions energy: -373.325 where: short stacking energy: -139.950 Base-Backbone interact. energy: -0.042 local terms energy: -130.811154 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 2.467 (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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -438.455328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.455328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.003698 (E_RNA) where: Base-Base interactions energy: -321.754 where: short stacking energy: -118.357 Base-Backbone interact. energy: -0.331 local terms energy: -124.918615 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 8.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -490.834295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.834295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.708763 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -137.181 Base-Backbone interact. energy: 3.347 local terms energy: -129.154316 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.874 (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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -483.108990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.108990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.422482 (E_RNA) where: Base-Base interactions energy: -351.881 where: short stacking energy: -133.402 Base-Backbone interact. energy: -1.159 local terms energy: -133.382275 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -613.112570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.112570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.256939 (E_RNA) where: Base-Base interactions energy: -447.894 where: short stacking energy: -178.775 Base-Backbone interact. energy: -0.435 local terms energy: -164.927785 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -51.282 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: 83 Temperature: 0.950000 Total energy: -586.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014889 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.269 local terms energy: -157.808040 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -46.029 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -570.969232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.326515 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -162.667 Base-Backbone interact. energy: 1.337 local terms energy: -149.392949 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -545.067528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.067528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.549296 (E_RNA) where: Base-Base interactions energy: -405.469 where: short stacking energy: -157.935 Base-Backbone interact. energy: 1.628 local terms energy: -141.709106 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -42.321 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -541.668093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.668093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.154253 (E_RNA) where: Base-Base interactions energy: -401.192 where: short stacking energy: -149.411 Base-Backbone interact. energy: 2.740 local terms energy: -143.702791 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -38.888 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -524.462688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.462688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.367968 (E_RNA) where: Base-Base interactions energy: -393.353 where: short stacking energy: -154.213 Base-Backbone interact. energy: 10.001 local terms energy: -147.016294 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -506.792657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.792657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.056476 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.378 local terms energy: -130.116593 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -518.665177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.665177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.766423 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -149.875 Base-Backbone interact. energy: 1.717 local terms energy: -135.849881 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -468.304360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.304360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025609 (E_RNA) where: Base-Base interactions energy: -350.888 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.290 local terms energy: -128.847859 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 11.721 (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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -481.835823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.835823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.388120 (E_RNA) where: Base-Base interactions energy: -370.392 where: short stacking energy: -139.701 Base-Backbone interact. energy: 7.209 local terms energy: -121.205765 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -589.312967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.312967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.489765 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.788 local terms energy: -154.835548 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -45.387 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: 84 Temperature: 0.950000 Total energy: -600.800662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.800662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859126 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.002 local terms energy: -157.205406 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -576.769682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021897 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -163.282 Base-Backbone interact. energy: 1.843 local terms energy: -147.784994 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -41.112 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -546.860508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.860508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.617211 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.689 local terms energy: -143.991584 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -40.358 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -530.332674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.194007 (E_RNA) where: Base-Base interactions energy: -390.030 where: short stacking energy: -150.651 Base-Backbone interact. energy: -1.237 local terms energy: -139.926438 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -37.629 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: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -513.516441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.516441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.434078 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -140.762 Base-Backbone interact. energy: -1.505 local terms energy: -133.743786 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -519.259489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.259489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.865207 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -147.125 Base-Backbone interact. energy: 3.656 local terms energy: -122.292968 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -40.033 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -515.658453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.658453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.135556 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -137.709 Base-Backbone interact. energy: 0.364 local terms energy: -144.455465 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -38.847 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -494.454663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.454663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.677577 (E_RNA) where: Base-Base interactions energy: -371.283 where: short stacking energy: -133.706 Base-Backbone interact. energy: 3.157 local terms energy: -127.550806 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -462.998303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.998303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.809326 (E_RNA) where: Base-Base interactions energy: -349.815 where: short stacking energy: -129.964 Base-Backbone interact. energy: -0.497 local terms energy: -119.497016 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -586.541130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.684092 (E_RNA) where: Base-Base interactions energy: -424.618 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.070 local terms energy: -161.996208 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -602.589684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.589684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.696617 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.001 local terms energy: -164.553343 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -575.071679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.532775 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -159.467 Base-Backbone interact. energy: 1.485 local terms energy: -152.822613 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -549.682973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.991852 (E_RNA) where: Base-Base interactions energy: -401.761 where: short stacking energy: -153.239 Base-Backbone interact. energy: 2.529 local terms energy: -150.759673 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -41.929 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -536.783987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.783987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.214459 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -147.145 Base-Backbone interact. energy: 4.626 local terms energy: -138.150895 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -38.827 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -523.040188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.040188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.370710 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -143.800 Base-Backbone interact. energy: 2.300 local terms energy: -137.959422 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -38.358 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: 85 Temperature: 1.200000 Total energy: -502.877856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.877856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695279 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.775 local terms energy: -147.452859 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -504.855312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.855312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.452812 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -134.814 Base-Backbone interact. energy: 1.587 local terms energy: -130.308872 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -502.634619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.634619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.793052 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -136.523 Base-Backbone interact. energy: -0.136 local terms energy: -131.109795 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -472.719541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.719541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.644979 (E_RNA) where: Base-Base interactions energy: -357.576 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.391 local terms energy: -118.678701 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -606.785108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.785108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938749 (E_RNA) where: Base-Base interactions energy: -442.720 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.001 local terms energy: -164.217829 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -578.230720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397717 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.018 local terms energy: -157.399055 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -575.642012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.642012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946192 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -159.688 Base-Backbone interact. energy: 1.503 local terms energy: -157.759877 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -547.724154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.724154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.241741 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -156.691 Base-Backbone interact. energy: 2.619 local terms energy: -141.853570 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -536.678296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.678296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.039568 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -153.434 Base-Backbone interact. energy: 0.301 local terms energy: -132.716294 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -521.860833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.860833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.291620 (E_RNA) where: Base-Base interactions energy: -379.507 where: short stacking energy: -140.141 Base-Backbone interact. energy: -0.379 local terms energy: -142.405763 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -532.211404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.211404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.103765 (E_RNA) where: Base-Base interactions energy: -394.823 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.213 local terms energy: -138.067606 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -495.703763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.703763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.616180 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -134.339 Base-Backbone interact. energy: -0.011 local terms energy: -133.562661 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -480.384248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.384248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.780875 (E_RNA) where: Base-Base interactions energy: -365.187 where: short stacking energy: -137.313 Base-Backbone interact. energy: 0.650 local terms energy: -125.055121 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -491.107354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.107354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.880134 (E_RNA) where: Base-Base interactions energy: -353.554 where: short stacking energy: -134.189 Base-Backbone interact. energy: -0.023 local terms energy: -140.329744 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -608.283856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.283856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.462039 (E_RNA) where: Base-Base interactions energy: -441.839 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.006 local terms energy: -166.617109 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -579.342332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512628 (E_RNA) where: Base-Base interactions energy: -432.200 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.292 local terms energy: -147.019891 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -583.331405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519640 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.005 local terms energy: -145.329712 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -46.826 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: 87 Temperature: 1.050000 Total energy: -553.510053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.510053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.415441 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.221 local terms energy: -142.408877 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -556.846868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.846868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317260 (E_RNA) where: Base-Base interactions energy: -405.672 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.250 local terms energy: -151.396061 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -40.499 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: 87 Temperature: 1.150000 Total energy: -536.944995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.345615 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -151.687 Base-Backbone interact. energy: 2.449 local terms energy: -137.219828 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -40.562 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -517.417483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.417483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.935069 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.350 local terms energy: -126.510757 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -510.379494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.379494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.592030 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -144.633 Base-Backbone interact. energy: 4.274 local terms energy: -117.976495 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -38.557 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: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -462.672622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.672622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.824532 (E_RNA) where: Base-Base interactions energy: -346.179 where: short stacking energy: -125.860 Base-Backbone interact. energy: -0.436 local terms energy: -123.223207 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -480.350808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.350808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.811836 (E_RNA) where: Base-Base interactions energy: -351.355 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.449 local terms energy: -132.008104 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -583.409883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.409883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635395 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.256 local terms energy: -153.292996 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -594.660149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.937922 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.239 local terms energy: -158.391592 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -52.013 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -554.239778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.239778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.721090 (E_RNA) where: Base-Base interactions energy: -405.693 where: short stacking energy: -155.182 Base-Backbone interact. energy: 1.186 local terms energy: -150.214813 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -38.790 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -570.497101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.497101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595051 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.009 local terms energy: -155.370768 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -541.215214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.215214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.700035 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -144.327 Base-Backbone interact. energy: 0.320 local terms energy: -149.902771 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -548.937994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458852 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -156.238 Base-Backbone interact. energy: 1.026 local terms energy: -137.758006 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -527.131692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.131692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.088335 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.194 local terms energy: -130.937394 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -520.352999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.943978 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.191 local terms energy: -136.513720 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -493.868530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.868530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.764179 (E_RNA) where: Base-Base interactions energy: -366.651 where: short stacking energy: -137.642 Base-Backbone interact. energy: 3.526 local terms energy: -132.192668 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.896 (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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -467.873424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.873424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.283889 (E_RNA) where: Base-Base interactions energy: -350.664 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.411 local terms energy: -121.299882 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -586.464475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.464475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528879 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.051 local terms energy: -158.428376 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -45.308 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -598.809778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.094367 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.001 local terms energy: -159.506243 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -48.128 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: 89 Temperature: 1.000000 Total energy: -544.643127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.643127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.032731 (E_RNA) where: Base-Base interactions energy: -403.813 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.844 local terms energy: -140.376121 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -575.720571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.786301 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.057 local terms energy: -146.393924 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -551.483525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.483525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.106033 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -144.532 Base-Backbone interact. energy: 0.020 local terms energy: -148.752225 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -546.530369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.530369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.486062 (E_RNA) where: Base-Base interactions energy: -402.838 where: short stacking energy: -158.000 Base-Backbone interact. energy: 0.189 local terms energy: -144.837120 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.956 (S_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: -507.826159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.826159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.975864 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.630 local terms energy: -119.215047 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -35.205 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -515.535596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.535596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.145223 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -149.055 Base-Backbone interact. energy: 7.739 local terms energy: -128.905837 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -499.638539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.638539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.156147 (E_RNA) where: Base-Base interactions energy: -362.998 where: short stacking energy: -140.653 Base-Backbone interact. energy: 0.218 local terms energy: -138.376127 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 1.518 (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: 89 Temperature: 1.350000 Total energy: -462.851958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.851958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.183780 (E_RNA) where: Base-Base interactions energy: -342.570 where: short stacking energy: -129.568 Base-Backbone interact. energy: 0.073 local terms energy: -128.685913 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 8.332 (S_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: 90 Temperature: 0.900000 Total energy: -603.526522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669067 (E_RNA) where: Base-Base interactions energy: -446.926 where: short stacking energy: -175.522 Base-Backbone interact. energy: -0.001 local terms energy: -157.331674 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -583.858593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092585 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.167 local terms energy: -156.749836 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -44.202 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: 90 Temperature: 1.000000 Total energy: -580.322688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.322688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.396768 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.045 local terms energy: -154.061995 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -545.688677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.688677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278570 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -147.697 Base-Backbone interact. energy: 0.934 local terms energy: -145.801760 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -537.231003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.231003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.681831 (E_RNA) where: Base-Base interactions energy: -400.288 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.089 local terms energy: -138.304931 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -525.054737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.054737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.922198 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -138.761 Base-Backbone interact. energy: 0.097 local terms energy: -137.852398 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.867 (S_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: 90 Temperature: 1.200000 Total energy: -519.951928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.951928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.457538 (E_RNA) where: Base-Base interactions energy: -377.752 where: short stacking energy: -137.701 Base-Backbone interact. energy: 1.530 local terms energy: -144.235098 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -515.802728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.802728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193636 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.246 local terms energy: -132.277029 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -482.365713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.365713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.714573 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -130.981 Base-Backbone interact. energy: -0.071 local terms energy: -134.059474 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -464.413350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.413350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.264935 (E_RNA) where: Base-Base interactions energy: -348.596 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.129 local terms energy: -121.540114 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -605.264717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.264717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.484386 (E_RNA) where: Base-Base interactions energy: -444.278 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.128 local terms energy: -161.078313 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -595.420359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638194 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.002 local terms energy: -168.173713 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -570.811880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.811880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316839 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.548 local terms energy: -153.931689 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -541.081296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.081296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.581081 (E_RNA) where: Base-Base interactions energy: -399.897 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.763 local terms energy: -140.921405 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -38.407 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -539.859557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.859557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.347753 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.729 local terms energy: -140.927335 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -508.984629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.984629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.694528 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -141.784 Base-Backbone interact. energy: 2.750 local terms energy: -127.647114 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -526.415723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.415723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.165710 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.032 local terms energy: -146.960945 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -501.672595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.672595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.903627 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -145.198 Base-Backbone interact. energy: 1.993 local terms energy: -135.344659 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -500.603894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.603894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.517506 (E_RNA) where: Base-Base interactions energy: -380.723 where: short stacking energy: -140.195 Base-Backbone interact. energy: 1.928 local terms energy: -122.722142 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -547.068320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.256429 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.013 local terms energy: -143.495947 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -596.125128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.125128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190377 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.000 local terms energy: -159.618019 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -51.945 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: 92 Temperature: 0.950000 Total energy: -599.963470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.139038 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.213 local terms energy: -163.168132 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -556.647720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.934435 (E_RNA) where: Base-Base interactions energy: -417.401 where: short stacking energy: -158.390 Base-Backbone interact. energy: 2.860 local terms energy: -142.393646 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -564.913316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.913316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229429 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -158.488 Base-Backbone interact. energy: 1.187 local terms energy: -151.806023 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -538.005199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.005199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.917301 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.486 local terms energy: -136.981502 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -537.105643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.105643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.856149 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -147.435 Base-Backbone interact. energy: 0.236 local terms energy: -143.219843 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -537.261471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.261471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805071 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.205 local terms energy: -136.289869 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -501.417320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.417320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.285646 (E_RNA) where: Base-Base interactions energy: -385.407 where: short stacking energy: -146.656 Base-Backbone interact. energy: 1.607 local terms energy: -118.958870 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -548.624704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.624704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096113 (E_RNA) where: Base-Base interactions energy: -404.212 where: short stacking energy: -156.048 Base-Backbone interact. energy: 0.467 local terms energy: -146.019254 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -506.123064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.123064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.832518 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -136.227 Base-Backbone interact. energy: -1.277 local terms energy: -132.551030 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 4.709 (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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -603.279849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.279849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528705 (E_RNA) where: Base-Base interactions energy: -446.101 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.001 local terms energy: -157.426285 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -595.347822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459336 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.009 local terms energy: -149.850641 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -49.164 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -558.277233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405269 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -154.865 Base-Backbone interact. energy: 0.253 local terms energy: -146.110699 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -542.927965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.927965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.419861 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.959 local terms energy: -145.882389 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -562.092647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.773691 (E_RNA) where: Base-Base interactions energy: -406.742 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.917 local terms energy: -155.115003 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -45.881 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -535.086144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.086144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.745759 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -154.810 Base-Backbone interact. energy: 4.543 local terms energy: -136.872629 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -537.608785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.608785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.772408 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.210 local terms energy: -124.077400 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -577.614777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.614777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810189 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.001 local terms energy: -154.156528 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -500.785500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.785500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.388458 (E_RNA) where: Base-Base interactions energy: -367.970 where: short stacking energy: -134.639 Base-Backbone interact. energy: 0.467 local terms energy: -133.885644 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -487.491834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.548962 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -137.940 Base-Backbone interact. energy: 1.757 local terms energy: -124.636443 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -607.303269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.303269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.455538 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.001 local terms energy: -163.494843 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.080 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -606.827731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.827731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133053 (E_RNA) where: Base-Base interactions energy: -449.038 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.001 local terms energy: -158.093817 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -552.967967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.967967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.386737 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.063 local terms energy: -153.066205 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -39.418 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -538.304282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.304282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.941598 (E_RNA) where: Base-Base interactions energy: -401.574 where: short stacking energy: -148.892 Base-Backbone interact. energy: 2.437 local terms energy: -139.804045 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -535.291822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.291822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.595579 (E_RNA) where: Base-Base interactions energy: -393.956 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.578 local terms energy: -141.061695 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -551.261284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.261284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.797705 (E_RNA) where: Base-Base interactions energy: -412.111 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.218 local terms energy: -139.468333 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -41.275 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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -538.123779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.123779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.890121 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.233 local terms energy: -145.373101 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -571.071573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.071573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262807 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.110 local terms energy: -148.785397 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -514.526545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.526545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.255992 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.674 local terms energy: -137.098902 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -490.033773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.033773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.333509 (E_RNA) where: Base-Base interactions energy: -365.488 where: short stacking energy: -139.802 Base-Backbone interact. energy: 5.133 local terms energy: -131.978192 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -612.626446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.626446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.964990 (E_RNA) where: Base-Base interactions energy: -446.559 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.001 local terms energy: -166.405098 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -604.505734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.505734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.681784 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.240 local terms energy: -171.641070 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -542.693182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.693182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.304971 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -140.805 Base-Backbone interact. energy: 0.397 local terms energy: -149.047154 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -38.979 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: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -549.920042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579123 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -148.307 Base-Backbone interact. energy: -1.160 local terms energy: -151.543118 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -43.764 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: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -536.807778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.807778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.037982 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -140.425 Base-Backbone interact. energy: 1.420 local terms energy: -144.170952 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -551.890861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249884 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.237 local terms energy: -144.218413 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -532.650190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.650190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.228248 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -150.226 Base-Backbone interact. energy: 2.055 local terms energy: -124.625396 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -41.254 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: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -525.332381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.332381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.125511 (E_RNA) where: Base-Base interactions energy: -393.663 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.483 local terms energy: -131.979096 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -552.450049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926926 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.006 local terms energy: -156.333097 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -484.377078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.377078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.852797 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -130.208 Base-Backbone interact. energy: 2.006 local terms energy: -122.576637 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -37.618 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: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -612.760853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.760853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.806517 (E_RNA) where: Base-Base interactions energy: -447.626 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.001 local terms energy: -165.180084 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -597.508196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.508196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975348 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.026 local terms energy: -154.390014 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -50.134 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: 96 Temperature: 1.000000 Total energy: -551.239711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.239711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429853 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.393 local terms energy: -144.186632 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -548.957676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.957676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.217358 (E_RNA) where: Base-Base interactions energy: -400.695 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.699 local terms energy: -147.824104 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -39.264 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: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -551.252536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.779225 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.243 local terms energy: -140.494294 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -523.789668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.789668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.712350 (E_RNA) where: Base-Base interactions energy: -391.107 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.464 local terms energy: -133.140636 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -531.656660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.326913 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.475 local terms energy: -121.908961 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -505.692569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.692569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.118870 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -135.016 Base-Backbone interact. energy: 5.814 local terms energy: -127.960737 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -558.541461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.541461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766628 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -164.903 Base-Backbone interact. energy: 0.800 local terms energy: -133.668334 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -489.327324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.327324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.621566 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -132.898 Base-Backbone interact. energy: 0.475 local terms energy: -131.491947 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -611.909940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.909940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.122911 (E_RNA) where: Base-Base interactions energy: -450.394 where: short stacking energy: -177.484 Base-Backbone interact. energy: -0.001 local terms energy: -162.378326 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -602.825787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185289 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.246 local terms energy: -167.739364 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -559.840809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.840809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.035345 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -157.389 Base-Backbone interact. energy: -1.039 local terms energy: -142.530586 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -41.393 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: 97 Temperature: 1.050000 Total energy: -559.898223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.898223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451868 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.005 local terms energy: -139.414715 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -43.633 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -544.872593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483252 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.333 local terms energy: -144.021932 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -543.496159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.993713 (E_RNA) where: Base-Base interactions energy: -406.938 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.270 local terms energy: -136.785236 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -526.886393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.886393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.297050 (E_RNA) where: Base-Base interactions energy: -397.496 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.114 local terms energy: -129.686915 where: bonds (distance) C4'-P energy: -8.470 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -562.418749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.439884 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -160.021 Base-Backbone interact. energy: 0.199 local terms energy: -148.590071 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -494.287537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.287537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.764111 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -135.375 Base-Backbone interact. energy: 5.992 local terms energy: -130.518336 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 4.477 (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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -488.088737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.088737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.107860 (E_RNA) where: Base-Base interactions energy: -365.947 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.441 local terms energy: -123.487404 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -602.671014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815621 (E_RNA) where: Base-Base interactions energy: -447.292 where: short stacking energy: -176.427 Base-Backbone interact. energy: -0.002 local terms energy: -155.522018 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.113 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -609.354013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.354013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.612636 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.011 local terms energy: -169.976886 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -573.852691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119530 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -162.030 Base-Backbone interact. energy: 0.530 local terms energy: -156.052541 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -559.323894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.323894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026019 (E_RNA) where: Base-Base interactions energy: -413.933 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.446 local terms energy: -145.647162 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -552.432787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.432787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827839 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -153.158 Base-Backbone interact. energy: 2.567 local terms energy: -144.558708 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -538.542707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.542707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990107 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.845 local terms energy: -142.239198 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -567.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976934 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.021 local terms energy: -144.353462 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -513.017986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.017986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.152898 (E_RNA) where: Base-Base interactions energy: -373.798 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.693 local terms energy: -140.661393 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -39.416 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: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -498.176171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.176171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.252370 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -143.014 Base-Backbone interact. energy: 1.489 local terms energy: -120.868101 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -39.200 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -500.511109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.511109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.399980 (E_RNA) where: Base-Base interactions energy: -377.571 where: short stacking energy: -138.023 Base-Backbone interact. energy: -1.827 local terms energy: -123.137554 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -612.778901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.778901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108187 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.001 local terms energy: -166.393979 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -599.723961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.723961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.931116 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.001 local terms energy: -163.255110 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -565.428363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.428363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810273 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -158.790 Base-Backbone interact. energy: 0.212 local terms energy: -150.133551 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -43.948 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -559.050208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217089 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.135 local terms energy: -144.256334 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -44.743 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: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -551.444664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.861439 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -153.057 Base-Backbone interact. energy: -1.204 local terms energy: -144.322739 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -577.276480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521556 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.032 local terms energy: -156.129636 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.440 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -524.084018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.084018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.853349 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -145.157 Base-Backbone interact. energy: 1.180 local terms energy: -137.189583 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -512.634825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.634825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.919337 (E_RNA) where: Base-Base interactions energy: -378.669 where: short stacking energy: -134.919 Base-Backbone interact. energy: 0.461 local terms energy: -134.711092 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -39.036 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: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -507.807645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.278309 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -137.780 Base-Backbone interact. energy: 7.134 local terms energy: -136.753781 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -483.631061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.631061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.545387 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.814 local terms energy: -131.871590 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -613.084103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.084103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.183773 (E_RNA) where: Base-Base interactions energy: -447.519 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.000 local terms energy: -166.557639 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -601.061319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.325207 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.001 local terms energy: -165.272149 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -575.740860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019566 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.020 local terms energy: -154.297029 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -561.468324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.468324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.666228 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.105 local terms energy: -146.961178 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -576.664562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.664562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.943106 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.004 local terms energy: -157.936948 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -541.284660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.284660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732077 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -151.875 Base-Backbone interact. energy: 1.087 local terms energy: -141.205172 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -538.211866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.211866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.930763 (E_RNA) where: Base-Base interactions energy: -395.288 where: short stacking energy: -144.423 Base-Backbone interact. energy: 0.868 local terms energy: -144.510183 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -510.078516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.078516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.519058 (E_RNA) where: Base-Base interactions energy: -377.958 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.900 local terms energy: -132.660726 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -495.979607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.979607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.440959 (E_RNA) where: Base-Base interactions energy: -367.320 where: short stacking energy: -137.820 Base-Backbone interact. energy: 0.652 local terms energy: -130.772782 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -478.560238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.560238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.080252 (E_RNA) where: Base-Base interactions energy: -362.871 where: short stacking energy: -128.691 Base-Backbone interact. energy: 0.493 local terms energy: -117.702182 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -608.061743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.061743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.108522 (E_RNA) where: Base-Base interactions energy: -446.321 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.123 local terms energy: -161.664705 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -605.591696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.591696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.052568 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.002 local terms energy: -166.867161 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.461 (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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -576.966521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286533 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.329 local terms energy: -160.383150 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -45.265 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -581.501292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.501292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806188 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.004 local terms energy: -154.991938 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -543.241925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.241925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.677536 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.127 local terms energy: -142.018318 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -42.847 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: 101 Temperature: 1.150000 Total energy: -531.011501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.011501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.091386 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -147.125 Base-Backbone interact. energy: 1.079 local terms energy: -142.625704 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -506.102280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.102280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.957279 (E_RNA) where: Base-Base interactions energy: -380.357 where: short stacking energy: -143.719 Base-Backbone interact. energy: 2.739 local terms energy: -129.339128 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -35.878 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -523.560307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.560307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.048934 (E_RNA) where: Base-Base interactions energy: -378.518 where: short stacking energy: -133.809 Base-Backbone interact. energy: 0.767 local terms energy: -146.298173 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -508.358337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.358337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.145593 (E_RNA) where: Base-Base interactions energy: -359.782 where: short stacking energy: -135.716 Base-Backbone interact. energy: 0.490 local terms energy: -149.853197 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -464.359536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.359536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.741893 (E_RNA) where: Base-Base interactions energy: -341.172 where: short stacking energy: -128.607 Base-Backbone interact. energy: 0.345 local terms energy: -127.915628 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 4.382 (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: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.507677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.507677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.645240 (E_RNA) where: Base-Base interactions energy: -444.492 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.001 local terms energy: -163.152153 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -603.771805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.771805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358428 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.006 local terms energy: -165.323863 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.234 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: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -594.888511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.888511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416878 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.001 local terms energy: -153.698612 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -566.889306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298291 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -155.434 Base-Backbone interact. energy: 0.185 local terms energy: -154.555092 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -557.370757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.370757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886193 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.651 local terms energy: -140.225330 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -529.603398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.603398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.601494 (E_RNA) where: Base-Base interactions energy: -398.317 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.278 local terms energy: -132.007139 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -539.709803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.709803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.606737 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.457 local terms energy: -143.565289 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -507.134506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.134506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.406498 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.505 local terms energy: -132.223566 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -34.847 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -493.297406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.297406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.480277 (E_RNA) where: Base-Base interactions energy: -371.121 where: short stacking energy: -137.023 Base-Backbone interact. energy: 1.096 local terms energy: -124.455252 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -492.498051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.498051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.787336 (E_RNA) where: Base-Base interactions energy: -367.857 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.222 local terms energy: -125.709262 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -622.911330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.911330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.025653 (E_RNA) where: Base-Base interactions energy: -449.859 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.005 local terms energy: -173.161745 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -52.239 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -602.815639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991934 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.002 local terms energy: -165.678680 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.176 (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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -591.621945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.621945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873434 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.008 local terms energy: -161.828973 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -567.947888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197087 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.258 local terms energy: -151.727455 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -553.658618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.658618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.960232 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.137 local terms energy: -138.408495 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -40.963 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: 103 Temperature: 1.150000 Total energy: -531.800360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.800360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.026574 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.672 local terms energy: -136.698178 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -39.741 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -511.181844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.181844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278932 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -145.679 Base-Backbone interact. energy: 0.040 local terms energy: -131.536306 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -517.617906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.617906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.006322 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -139.585 Base-Backbone interact. energy: -0.473 local terms energy: -136.048102 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -38.818 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: 103 Temperature: 1.300000 Total energy: -499.687570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.687570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.151774 (E_RNA) where: Base-Base interactions energy: -373.057 where: short stacking energy: -132.838 Base-Backbone interact. energy: 3.805 local terms energy: -131.900219 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 1.464 (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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -477.850382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.420522 (E_RNA) where: Base-Base interactions energy: -362.180 where: short stacking energy: -131.117 Base-Backbone interact. energy: 0.972 local terms energy: -117.212650 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: 0.368 tors. eta vs tors. theta energy: -40.589 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -605.910123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.910123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971143 (E_RNA) where: Base-Base interactions energy: -444.181 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.198 local terms energy: -161.916171 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -603.826560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.826560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.959249 (E_RNA) where: Base-Base interactions energy: -442.211 where: short stacking energy: -174.503 Base-Backbone interact. energy: -0.123 local terms energy: -161.625706 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -579.648685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033507 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.437 local terms energy: -150.489548 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -589.148547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.148547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285683 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -166.238 Base-Backbone interact. energy: 1.389 local terms energy: -160.901217 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -558.995360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.995360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.357187 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.182 local terms energy: -144.659026 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -527.112135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.112135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.211293 (E_RNA) where: Base-Base interactions energy: -382.422 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.245 local terms energy: -147.544554 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 3.099 (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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -537.590670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.590670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102926 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -142.910 Base-Backbone interact. energy: -0.485 local terms energy: -133.315865 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -516.792325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.792325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.310623 (E_RNA) where: Base-Base interactions energy: -379.400 where: short stacking energy: -141.523 Base-Backbone interact. energy: 0.193 local terms energy: -138.104053 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -42.205 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -504.749943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.749943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.640494 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -139.204 Base-Backbone interact. energy: 1.236 local terms energy: -127.346589 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -36.917 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: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -495.955039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.955039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.523372 (E_RNA) where: Base-Base interactions energy: -372.260 where: short stacking energy: -138.950 Base-Backbone interact. energy: 0.323 local terms energy: -128.587065 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -605.950416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.950416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.017224 (E_RNA) where: Base-Base interactions energy: -440.633 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.157 local terms energy: -166.847804 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -576.888630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194432 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -154.149 Base-Backbone interact. energy: 0.254 local terms energy: -156.103511 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -592.793332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.793332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.935607 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.002 local terms energy: -156.253563 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -51.169 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -586.144781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469375 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.240 local terms energy: -169.818945 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -540.930789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.930789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.445088 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.233 local terms energy: -145.543656 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -536.649528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.649528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.522293 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -148.886 Base-Backbone interact. energy: 0.506 local terms energy: -139.348802 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -519.118831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.118831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.578649 (E_RNA) where: Base-Base interactions energy: -380.525 where: short stacking energy: -140.367 Base-Backbone interact. energy: -1.587 local terms energy: -137.466682 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -508.058583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.058583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.627576 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -145.834 Base-Backbone interact. energy: 1.794 local terms energy: -135.496430 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -513.841295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.090824 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -141.961 Base-Backbone interact. energy: 0.425 local terms energy: -138.763346 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -478.669741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.669741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.510513 (E_RNA) where: Base-Base interactions energy: -351.420 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.513 local terms energy: -129.577355 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 2.841 (S_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: 106 Temperature: 0.900000 Total energy: -581.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412608 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -159.229 Base-Backbone interact. energy: 1.597 local terms energy: -157.480280 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -610.703974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.703974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.990056 (E_RNA) where: Base-Base interactions energy: -450.103 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.012 local terms energy: -161.340340 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -594.471895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941871 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.158 local terms energy: -164.361337 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -591.610881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.036439 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.000 local terms energy: -158.097669 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -533.774414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.774414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.469979 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.197 local terms energy: -141.249087 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 1.696 (S_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: 106 Temperature: 1.150000 Total energy: -543.367121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.367121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.719290 (E_RNA) where: Base-Base interactions energy: -404.645 where: short stacking energy: -148.834 Base-Backbone interact. energy: 0.773 local terms energy: -140.408136 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -513.627433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.720530 (E_RNA) where: Base-Base interactions energy: -386.984 where: short stacking energy: -145.419 Base-Backbone interact. energy: -1.480 local terms energy: -126.256544 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -40.373 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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -507.412068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.412068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.342501 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -147.021 Base-Backbone interact. energy: 1.079 local terms energy: -120.478936 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 1.930 (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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -487.629639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.629639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.813632 (E_RNA) where: Base-Base interactions energy: -365.566 where: short stacking energy: -133.492 Base-Backbone interact. energy: -0.668 local terms energy: -123.579609 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -488.690373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.690373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.638586 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -137.143 Base-Backbone interact. energy: 3.768 local terms energy: -123.812790 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -582.743971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031914 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.202 local terms energy: -158.522979 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -599.259393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.259393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.703901 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -168.667 Base-Backbone interact. energy: 0.611 local terms energy: -162.463507 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -588.356093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643583 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.254 local terms energy: -158.490805 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -590.972791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.972791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.218929 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.001 local terms energy: -156.016332 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -51.747 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -533.870347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.870347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.182047 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -152.031 Base-Backbone interact. energy: 0.886 local terms energy: -130.624866 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -542.390287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.390287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.626790 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.061 local terms energy: -137.548179 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -40.293 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -513.751339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.751339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622052 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -141.861 Base-Backbone interact. energy: 3.277 local terms energy: -125.822326 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -483.087944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.087944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.634216 (E_RNA) where: Base-Base interactions energy: -370.361 where: short stacking energy: -133.141 Base-Backbone interact. energy: 3.081 local terms energy: -118.354407 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -498.066059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.066059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.921097 (E_RNA) where: Base-Base interactions energy: -366.536 where: short stacking energy: -139.850 Base-Backbone interact. energy: 3.232 local terms energy: -136.616511 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -485.859800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.859800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.394715 (E_RNA) where: Base-Base interactions energy: -363.339 where: short stacking energy: -139.156 Base-Backbone interact. energy: 5.090 local terms energy: -130.145958 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -582.484065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.750929 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -157.095 Base-Backbone interact. energy: 0.382 local terms energy: -159.372540 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -43.727 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -591.821145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.821145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.042774 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.007 local terms energy: -157.443596 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -590.046946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.475982 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.058 local terms energy: -160.412830 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -595.733965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959298 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.001 local terms energy: -162.123612 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -49.857 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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -537.247321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.247321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.040038 (E_RNA) where: Base-Base interactions energy: -396.529 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.844 local terms energy: -140.667272 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -544.712615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.712615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.299271 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -159.599 Base-Backbone interact. energy: 4.869 local terms energy: -137.057205 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -487.842212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.842212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.543369 (E_RNA) where: Base-Base interactions energy: -355.820 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.218 local terms energy: -135.505271 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -507.512372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.512372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.228698 (E_RNA) where: Base-Base interactions energy: -383.993 where: short stacking energy: -145.086 Base-Backbone interact. energy: 2.450 local terms energy: -127.685976 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 1.716 (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: 108 Temperature: 1.300000 Total energy: -494.756295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.756295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.230267 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -142.810 Base-Backbone interact. energy: -0.405 local terms energy: -133.011076 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -488.220217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.220217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752109 (E_RNA) where: Base-Base interactions energy: -372.436 where: short stacking energy: -132.166 Base-Backbone interact. energy: -1.564 local terms energy: -115.751856 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -588.765771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.765771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976057 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.130 local terms energy: -160.350567 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.403561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.403561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602464 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.002 local terms energy: -158.516321 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -591.146373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.146373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253426 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.036 local terms energy: -152.023783 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -597.130620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321069 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -175.312 Base-Backbone interact. energy: -0.001 local terms energy: -158.874204 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.256 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -538.713280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.713280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.883618 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -157.535 Base-Backbone interact. energy: 0.928 local terms energy: -135.752101 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -550.194473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.194473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.578176 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -158.830 Base-Backbone interact. energy: 2.482 local terms energy: -138.959679 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -490.267844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.267844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.275240 (E_RNA) where: Base-Base interactions energy: -348.239 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.658 local terms energy: -142.378055 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -516.217391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.217391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.719072 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.368 local terms energy: -130.352469 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -484.910797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.910797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.963172 (E_RNA) where: Base-Base interactions energy: -353.958 where: short stacking energy: -129.830 Base-Backbone interact. energy: -0.566 local terms energy: -133.439200 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -488.553090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.553090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.551082 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -132.071 Base-Backbone interact. energy: 1.622 local terms energy: -123.612466 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -605.382823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.382823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.491030 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.000 local terms energy: -164.831888 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.795 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -577.843096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.843096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.086017 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.433 local terms energy: -149.033839 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -40.349 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -595.005045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348935 (E_RNA) where: Base-Base interactions energy: -443.071 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.001 local terms energy: -152.824044 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.117 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: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -596.113164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.755058 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.005 local terms energy: -164.798855 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -48.005 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -548.398753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.398753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873730 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.529 local terms energy: -129.279244 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -542.388391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.388391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.846549 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.675 local terms energy: -129.821850 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -504.914953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.914953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.673816 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -135.573 Base-Backbone interact. energy: 0.127 local terms energy: -142.401790 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -504.298935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.298935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.909476 (E_RNA) where: Base-Base interactions energy: -372.120 where: short stacking energy: -137.100 Base-Backbone interact. energy: -0.620 local terms energy: -133.169550 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 1.611 (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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -516.584781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.584781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.098961 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.716 local terms energy: -127.626854 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.528 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -483.164883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.164883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662774 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -140.956 Base-Backbone interact. energy: 0.018 local terms energy: -107.603301 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -38.130 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -609.145846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.533930 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.577 local terms energy: -167.200974 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -601.189388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.189388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.451178 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.013 local terms energy: -164.028119 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -570.019548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.349824 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.273 local terms energy: -152.188783 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -590.195870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262710 (E_RNA) where: Base-Base interactions energy: -433.905 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.049 local terms energy: -156.308898 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -553.216662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.216662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.437817 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -153.913 Base-Backbone interact. energy: 0.692 local terms energy: -142.934808 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -45.129 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -532.657137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.657137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.419139 (E_RNA) where: Base-Base interactions energy: -394.731 where: short stacking energy: -144.937 Base-Backbone interact. energy: 0.022 local terms energy: -138.792982 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.762 (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: 111 Temperature: 1.200000 Total energy: -519.728711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.531644 (E_RNA) where: Base-Base interactions energy: -395.091 where: short stacking energy: -149.603 Base-Backbone interact. energy: 5.125 local terms energy: -130.565563 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -527.836178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.836178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.395110 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -144.278 Base-Backbone interact. energy: 1.682 local terms energy: -125.384248 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -38.042 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -497.939977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.939977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.542253 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.643 local terms energy: -127.212240 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -479.952227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.952227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.503314 (E_RNA) where: Base-Base interactions energy: -354.744 where: short stacking energy: -137.722 Base-Backbone interact. energy: 0.417 local terms energy: -128.175999 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 2.551 (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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.082129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.082129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.265579 (E_RNA) where: Base-Base interactions energy: -446.414 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.006 local terms energy: -162.845529 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -598.598907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679763 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.008 local terms energy: -158.958750 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -595.485982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.485982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.546292 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.042 local terms energy: -151.096765 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.485 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: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -568.880117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.880117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905887 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.359 local terms energy: -146.155121 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -555.057980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286030 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.030 local terms energy: -136.331014 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -541.935566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.906741 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -151.045 Base-Backbone interact. energy: 0.257 local terms energy: -143.145285 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -534.600573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.600573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.388149 (E_RNA) where: Base-Base interactions energy: -404.044 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.030 local terms energy: -131.313856 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -515.508088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.508088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.843543 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -141.081 Base-Backbone interact. energy: 2.890 local terms energy: -132.269988 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -519.900232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.937951 (E_RNA) where: Base-Base interactions energy: -379.288 where: short stacking energy: -138.732 Base-Backbone interact. energy: 3.308 local terms energy: -144.957592 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -42.044 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -493.311026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.311026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.544048 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -136.190 Base-Backbone interact. energy: 1.033 local terms energy: -130.271828 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -606.053092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.053092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.342399 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -171.037 Base-Backbone interact. energy: 1.233 local terms energy: -167.197687 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.769030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.769030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.108714 (E_RNA) where: Base-Base interactions energy: -445.707 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.001 local terms energy: -160.400724 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.733 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: 113 Temperature: 1.000000 Total energy: -595.228662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.641129 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.003 local terms energy: -160.516084 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -564.574630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.698990 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.320 local terms energy: -146.606361 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -41.406 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -549.000669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.352789 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -151.647 Base-Backbone interact. energy: 1.018 local terms energy: -144.497457 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -544.066942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.066942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205606 (E_RNA) where: Base-Base interactions energy: -395.347 where: short stacking energy: -150.150 Base-Backbone interact. energy: 0.601 local terms energy: -149.459052 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -527.391981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.391981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.288166 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -148.314 Base-Backbone interact. energy: 3.117 local terms energy: -135.948038 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -521.198317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.198317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.833537 (E_RNA) where: Base-Base interactions energy: -395.460 where: short stacking energy: -150.217 Base-Backbone interact. energy: 7.632 local terms energy: -134.005496 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -510.852789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.852789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.328447 (E_RNA) where: Base-Base interactions energy: -380.010 where: short stacking energy: -137.281 Base-Backbone interact. energy: 2.356 local terms energy: -133.674434 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -480.484643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.484643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.548015 (E_RNA) where: Base-Base interactions energy: -357.625 where: short stacking energy: -128.238 Base-Backbone interact. energy: 0.611 local terms energy: -125.533882 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -605.191182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.591427 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.284 local terms energy: -167.573150 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.600 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -601.020544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.020544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630065 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -173.439 Base-Backbone interact. energy: 0.069 local terms energy: -167.275664 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -53.227 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -567.115065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.115065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495711 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.289 local terms energy: -147.162203 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -579.324458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.324458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616268 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.004 local terms energy: -148.699232 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -548.346907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.346907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537598 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -155.273 Base-Backbone interact. energy: 1.062 local terms energy: -131.529677 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -42.649 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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -539.122620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.122620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.532346 (E_RNA) where: Base-Base interactions energy: -384.357 where: short stacking energy: -145.231 Base-Backbone interact. energy: 1.420 local terms energy: -157.415020 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -524.390136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.390136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.910956 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -150.042 Base-Backbone interact. energy: 1.215 local terms energy: -133.342789 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -524.658690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.658690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.200831 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -148.427 Base-Backbone interact. energy: 0.565 local terms energy: -135.987395 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -38.871 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: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -508.897374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.897374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.585522 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.770 local terms energy: -137.391324 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -37.595 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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -466.731814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.731814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.365025 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -129.304 Base-Backbone interact. energy: 2.074 local terms energy: -113.868823 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -611.261553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.261553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.562357 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.630 local terms energy: -168.857810 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.325 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -597.439984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.938809 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -171.598 Base-Backbone interact. energy: 0.161 local terms energy: -161.793007 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -569.414825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.884471 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -157.570 Base-Backbone interact. energy: 0.726 local terms energy: -150.369279 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -44.724 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -591.496653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571678 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.126 local terms energy: -156.761165 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -549.921715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.921715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128638 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.644 local terms energy: -141.279145 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -40.540 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: 115 Temperature: 1.150000 Total energy: -532.554927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.554927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.927263 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -146.204 Base-Backbone interact. energy: 0.838 local terms energy: -138.146570 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -39.281 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -516.691492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.691492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.633964 (E_RNA) where: Base-Base interactions energy: -385.943 where: short stacking energy: -138.214 Base-Backbone interact. energy: 1.904 local terms energy: -133.635431 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -519.682739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.682739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.136160 (E_RNA) where: Base-Base interactions energy: -384.118 where: short stacking energy: -143.099 Base-Backbone interact. energy: 1.026 local terms energy: -137.044365 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -495.300537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.300537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.813668 (E_RNA) where: Base-Base interactions energy: -379.248 where: short stacking energy: -142.441 Base-Backbone interact. energy: 2.184 local terms energy: -118.750051 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -486.982741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.982741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.142671 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -142.359 Base-Backbone interact. energy: 2.003 local terms energy: -112.783401 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.670356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.670356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.083633 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.575 local terms energy: -166.497872 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -595.245924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544573 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.007 local terms energy: -159.274511 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -592.372588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.372588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.984273 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.006 local terms energy: -153.788249 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -573.237684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421044 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -159.878 Base-Backbone interact. energy: 0.502 local terms energy: -153.040978 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -41.430 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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -553.246911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.246911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017983 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -158.639 Base-Backbone interact. energy: 0.266 local terms energy: -141.757722 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -541.241349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.241349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.977480 (E_RNA) where: Base-Base interactions energy: -401.403 where: short stacking energy: -146.431 Base-Backbone interact. energy: 0.712 local terms energy: -141.286281 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -522.055354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.055354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.532414 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -148.821 Base-Backbone interact. energy: 1.962 local terms energy: -127.637886 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -523.022306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.022306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.576543 (E_RNA) where: Base-Base interactions energy: -385.932 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.067 local terms energy: -137.577424 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -40.285 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: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -485.575409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.575409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.040454 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.041 local terms energy: -130.276072 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -492.267570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.267570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.048184 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -137.190 Base-Backbone interact. energy: -1.216 local terms energy: -117.641401 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -38.177 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: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -607.687380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.687380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824934 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.014 local terms energy: -163.222987 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -597.627120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832975 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.002 local terms energy: -154.536585 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -596.408789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.543047 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.011 local terms energy: -166.378537 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -569.448115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.448115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625688 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.101 local terms energy: -151.056737 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -553.316350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.316350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550894 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.139 local terms energy: -147.706042 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -530.143763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.143763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.107682 (E_RNA) where: Base-Base interactions energy: -383.634 where: short stacking energy: -147.550 Base-Backbone interact. energy: 0.464 local terms energy: -147.937201 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -525.713870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.713870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.144190 (E_RNA) where: Base-Base interactions energy: -383.872 where: short stacking energy: -139.586 Base-Backbone interact. energy: -0.360 local terms energy: -142.912321 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -515.193451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.193451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598233 (E_RNA) where: Base-Base interactions energy: -395.962 where: short stacking energy: -141.619 Base-Backbone interact. energy: 9.419 local terms energy: -129.054567 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -483.115293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.115293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.225279 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -135.905 Base-Backbone interact. energy: 0.284 local terms energy: -128.674749 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 4.110 (S_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: 117 Temperature: 1.350000 Total energy: -492.690608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.690608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.895587 (E_RNA) where: Base-Base interactions energy: -370.494 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.294 local terms energy: -127.108414 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 5.205 (S_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: 118 Temperature: 0.900000 Total energy: -608.643878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.643878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.154439 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.001 local terms energy: -167.240888 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -597.295121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.295121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.490921 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.001 local terms energy: -163.618396 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.957 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: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.914495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.914495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113613 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.002 local terms energy: -158.381438 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -562.137626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.137626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.484007 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -159.391 Base-Backbone interact. energy: 2.088 local terms energy: -144.422556 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -559.513214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820706 (E_RNA) where: Base-Base interactions energy: -413.457 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.126 local terms energy: -146.237386 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -530.641693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.641693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.340739 (E_RNA) where: Base-Base interactions energy: -396.993 where: short stacking energy: -146.947 Base-Backbone interact. energy: 0.744 local terms energy: -135.091199 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -528.301826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.301826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.588688 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -144.615 Base-Backbone interact. energy: 0.962 local terms energy: -130.615223 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -40.967 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -516.818823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.818823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.120828 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -144.702 Base-Backbone interact. energy: 0.501 local terms energy: -138.332698 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -505.324139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.324139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.768203 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -138.736 Base-Backbone interact. energy: 1.038 local terms energy: -132.067734 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 2.444 (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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -492.771573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.771573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.787534 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -134.547 Base-Backbone interact. energy: 0.233 local terms energy: -136.702190 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 3.016 (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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -608.218732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.218732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360005 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.003 local terms energy: -166.994013 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -48.832 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -600.810236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.810236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.047116 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.000 local terms energy: -164.373573 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -587.355681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.355681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461398 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.081 local terms energy: -159.245568 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -561.768020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.768020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.297013 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.050 local terms energy: -145.602146 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -556.700528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.700528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233831 (E_RNA) where: Base-Base interactions energy: -410.204 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.600 local terms energy: -146.430659 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -532.994779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.994779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173056 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -149.066 Base-Backbone interact. energy: 0.075 local terms energy: -132.653908 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -39.822 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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -519.774993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.774993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.172792 (E_RNA) where: Base-Base interactions energy: -379.996 where: short stacking energy: -139.723 Base-Backbone interact. energy: 1.620 local terms energy: -141.796905 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -495.789098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.789098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.257276 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.254 local terms energy: -126.525957 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -492.903141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.903141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.589501 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -136.885 Base-Backbone interact. energy: 0.361 local terms energy: -118.200596 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -471.282077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.282077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.726789 (E_RNA) where: Base-Base interactions energy: -359.719 where: short stacking energy: -130.685 Base-Backbone interact. energy: 1.904 local terms energy: -114.911974 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -610.128692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.128692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.412259 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.001 local terms energy: -172.783680 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -52.052 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -602.463679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.463679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617072 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.239 local terms energy: -161.042069 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -587.874931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.429597 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.046 local terms energy: -156.333588 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -562.922057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.922057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594656 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -156.422 Base-Backbone interact. energy: 1.438 local terms energy: -145.573593 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -559.855663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.559611 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.721 local terms energy: -145.848303 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -530.636677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.636677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.263882 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -142.851 Base-Backbone interact. energy: -0.038 local terms energy: -141.022357 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -499.492330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.492330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.431576 (E_RNA) where: Base-Base interactions energy: -375.858 where: short stacking energy: -139.150 Base-Backbone interact. energy: 0.654 local terms energy: -125.228541 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.939 (S_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: 120 Temperature: 1.250000 Total energy: -492.762127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.762127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.340849 (E_RNA) where: Base-Base interactions energy: -364.256 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.336 local terms energy: -130.749132 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 2.579 (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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -512.528349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.528349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.179859 (E_RNA) where: Base-Base interactions energy: -386.959 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.596 local terms energy: -127.624412 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 2.652 (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: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -469.368888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.368888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.461104 (E_RNA) where: Base-Base interactions energy: -350.205 where: short stacking energy: -127.566 Base-Backbone interact. energy: -0.318 local terms energy: -120.938813 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -611.188744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.246851 (E_RNA) where: Base-Base interactions energy: -450.075 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.001 local terms energy: -161.171262 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -604.709697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.709697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.188141 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.336 local terms energy: -169.901159 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.770 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: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -591.813113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.813113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.467292 (E_RNA) where: Base-Base interactions energy: -440.631 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.009 local terms energy: -152.879920 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -557.325267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.325267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986067 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -157.680 Base-Backbone interact. energy: 0.816 local terms energy: -144.004168 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -552.477165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483133 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -150.229 Base-Backbone interact. energy: 0.066 local terms energy: -141.876891 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -43.825 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: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -540.367859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.367859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.163955 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.924 local terms energy: -146.111049 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -538.560976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.560976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.042457 (E_RNA) where: Base-Base interactions energy: -391.191 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.987 local terms energy: -146.864630 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -38.489 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -513.572018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.572018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.310561 (E_RNA) where: Base-Base interactions energy: -362.683 where: short stacking energy: -127.783 Base-Backbone interact. energy: -0.772 local terms energy: -151.854900 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -500.211838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.211838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.811394 (E_RNA) where: Base-Base interactions energy: -373.552 where: short stacking energy: -145.014 Base-Backbone interact. energy: 0.950 local terms energy: -128.208720 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -464.087375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.087375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.056297 (E_RNA) where: Base-Base interactions energy: -351.413 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.527 local terms energy: -116.116301 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -613.733892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.733892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.103069 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.023 local terms energy: -169.576829 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -601.492378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.521168 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.001 local terms energy: -159.697323 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.029 (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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -600.647022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.647022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.714170 (E_RNA) where: Base-Base interactions energy: -439.621 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.042 local terms energy: -161.331078 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -555.764009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.764009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.124147 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.171 local terms energy: -136.136426 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -557.728498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.165743 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -156.782 Base-Backbone interact. energy: 0.698 local terms energy: -147.838056 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -42.992 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -541.128626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.128626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.484953 (E_RNA) where: Base-Base interactions energy: -400.160 where: short stacking energy: -155.116 Base-Backbone interact. energy: 1.014 local terms energy: -142.338975 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -535.651183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.651183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.437145 (E_RNA) where: Base-Base interactions energy: -393.265 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.373 local terms energy: -142.798920 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -508.293139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.293139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.201443 (E_RNA) where: Base-Base interactions energy: -375.583 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.089 local terms energy: -134.528824 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -506.144636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.144636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.137322 (E_RNA) where: Base-Base interactions energy: -378.356 where: short stacking energy: -144.212 Base-Backbone interact. energy: 0.999 local terms energy: -132.780420 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 3.993 (S_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: 122 Temperature: 1.350000 Total energy: -461.778499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.778499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.322213 (E_RNA) where: Base-Base interactions energy: -349.996 where: short stacking energy: -135.390 Base-Backbone interact. energy: 1.609 local terms energy: -117.935531 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -607.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.620446 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.101 local terms energy: -167.276645 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.203 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -606.055351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.055351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804886 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.076 local terms energy: -167.628592 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -600.559723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759446 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.631 local terms energy: -165.076515 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -551.440831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.440831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196469 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.293 local terms energy: -145.567937 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -540.047531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.047531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.594762 (E_RNA) where: Base-Base interactions energy: -392.567 where: short stacking energy: -139.627 Base-Backbone interact. energy: 0.609 local terms energy: -148.637330 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -42.308 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -514.642160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.642160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.201280 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -145.345 Base-Backbone interact. energy: -0.292 local terms energy: -121.663905 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -37.850 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: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -535.922244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.141768 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -141.277 Base-Backbone interact. energy: 0.380 local terms energy: -141.016865 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -42.408 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: 123 Temperature: 1.250000 Total energy: -509.227297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.227297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.176213 (E_RNA) where: Base-Base interactions energy: -381.465 where: short stacking energy: -141.969 Base-Backbone interact. energy: 7.752 local terms energy: -137.718116 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -484.679361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.679361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.363505 (E_RNA) where: Base-Base interactions energy: -352.793 where: short stacking energy: -130.471 Base-Backbone interact. energy: -0.354 local terms energy: -133.216516 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -462.457657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.457657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.104961 (E_RNA) where: Base-Base interactions energy: -360.475 where: short stacking energy: -132.953 Base-Backbone interact. energy: 0.963 local terms energy: -110.592413 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -37.702 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: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -613.437948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.437948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753754 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.001 local terms energy: -171.602512 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -598.033255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384272 (E_RNA) where: Base-Base interactions energy: -437.962 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.123 local terms energy: -161.267099 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -601.080207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378838 (E_RNA) where: Base-Base interactions energy: -446.842 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.322 local terms energy: -154.411802 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -555.532610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.532610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803525 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -153.428 Base-Backbone interact. energy: 2.790 local terms energy: -150.700358 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -44.744 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -542.856730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.923362 (E_RNA) where: Base-Base interactions energy: -402.097 where: short stacking energy: -148.618 Base-Backbone interact. energy: 1.248 local terms energy: -142.074077 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -42.512 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: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -520.278831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.278831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.992506 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.306 local terms energy: -134.402858 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -38.161 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -546.125107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.125107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.663664 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.259 local terms energy: -142.285377 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -515.710076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.710076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.097046 (E_RNA) where: Base-Base interactions energy: -392.026 where: short stacking energy: -142.317 Base-Backbone interact. energy: 0.521 local terms energy: -125.796719 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -486.311060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.311060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.623265 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -138.494 Base-Backbone interact. energy: 3.387 local terms energy: -121.663323 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -467.009205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.009205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.587988 (E_RNA) where: Base-Base interactions energy: -340.352 where: short stacking energy: -124.406 Base-Backbone interact. energy: -0.323 local terms energy: -129.912531 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -610.759571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.759571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.905877 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.000 local terms energy: -174.542404 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -606.789810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.789810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851527 (E_RNA) where: Base-Base interactions energy: -443.919 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.041 local terms energy: -162.891190 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -52.686 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -595.996637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.996637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256363 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.001 local terms energy: -154.856198 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -559.705663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.705663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431180 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.080 local terms energy: -142.344114 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -41.743 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: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -539.939692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.939692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.708836 (E_RNA) where: Base-Base interactions energy: -403.195 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.156 local terms energy: -137.357735 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -549.316315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.316315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593017 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -158.355 Base-Backbone interact. energy: 1.419 local terms energy: -137.661016 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -41.719 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.696332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.696332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.131128 (E_RNA) where: Base-Base interactions energy: -380.620 where: short stacking energy: -143.031 Base-Backbone interact. energy: 0.086 local terms energy: -137.596603 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 1.435 (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: 125 Temperature: 1.250000 Total energy: -501.497456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.497456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.062188 (E_RNA) where: Base-Base interactions energy: -380.247 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.093 local terms energy: -126.722595 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 5.565 (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: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -493.224263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.224263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.637690 (E_RNA) where: Base-Base interactions energy: -375.582 where: short stacking energy: -136.523 Base-Backbone interact. energy: -0.403 local terms energy: -125.116131 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -466.591998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.591998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.704577 (E_RNA) where: Base-Base interactions energy: -341.059 where: short stacking energy: -132.538 Base-Backbone interact. energy: 0.072 local terms energy: -129.717390 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -613.837090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.837090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.936209 (E_RNA) where: Base-Base interactions energy: -445.149 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.001 local terms energy: -168.786412 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -52.599 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.645097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870733 (E_RNA) where: Base-Base interactions energy: -440.080 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.134 local terms energy: -159.656643 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -50.940 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -595.825742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317925 (E_RNA) where: Base-Base interactions energy: -435.729 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.122 local terms energy: -161.060033 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -552.706692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.706692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035992 (E_RNA) where: Base-Base interactions energy: -414.576 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.130 local terms energy: -138.330052 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -548.617921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.617921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905506 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -149.247 Base-Backbone interact. energy: 2.671 local terms energy: -150.222677 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -43.281 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -547.015036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.388921 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -157.199 Base-Backbone interact. energy: 2.405 local terms energy: -137.819270 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -40.206 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -517.221296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.221296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.794862 (E_RNA) where: Base-Base interactions energy: -378.298 where: short stacking energy: -139.242 Base-Backbone interact. energy: 1.413 local terms energy: -140.909691 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -505.865510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.865510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.888765 (E_RNA) where: Base-Base interactions energy: -383.929 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.488 local terms energy: -125.471131 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -487.580919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.580919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.213719 (E_RNA) where: Base-Base interactions energy: -369.065 where: short stacking energy: -133.848 Base-Backbone interact. energy: -1.024 local terms energy: -123.124384 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 5.633 (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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -467.313902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.313902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.188749 (E_RNA) where: Base-Base interactions energy: -346.585 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.456 local terms energy: -127.147354 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 6.875 (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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -607.744945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.744945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.928946 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.004 local terms energy: -171.900810 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -613.642355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.642355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.799104 (E_RNA) where: Base-Base interactions energy: -446.473 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.002 local terms energy: -168.260945 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -594.699789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206084 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.009 local terms energy: -158.705135 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -555.942933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.942933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.392660 (E_RNA) where: Base-Base interactions energy: -411.908 where: short stacking energy: -155.302 Base-Backbone interact. energy: 0.043 local terms energy: -144.527342 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -40.663 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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -555.762951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.762951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.170063 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -157.153 Base-Backbone interact. energy: -1.005 local terms energy: -144.203955 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -523.245923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.245923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.745338 (E_RNA) where: Base-Base interactions energy: -385.312 where: short stacking energy: -145.870 Base-Backbone interact. energy: 0.608 local terms energy: -140.041280 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -542.141905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.141905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.793913 (E_RNA) where: Base-Base interactions energy: -401.535 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.475 local terms energy: -140.784097 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -513.985398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.985398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.972218 (E_RNA) where: Base-Base interactions energy: -382.174 where: short stacking energy: -138.467 Base-Backbone interact. energy: 0.577 local terms energy: -133.375262 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -37.933 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: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -505.268672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.268672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.628112 (E_RNA) where: Base-Base interactions energy: -367.038 where: short stacking energy: -129.423 Base-Backbone interact. energy: 2.190 local terms energy: -141.981460 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -465.206829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.206829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.889206 (E_RNA) where: Base-Base interactions energy: -351.218 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.173 local terms energy: -115.498063 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -613.482053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.482053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.580944 (E_RNA) where: Base-Base interactions energy: -448.945 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.009 local terms energy: -164.999843 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -603.135978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246005 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.002 local terms energy: -161.343924 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.545 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -589.622449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.736461 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.002 local terms energy: -161.214414 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -555.217580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.217580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555886 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -157.631 Base-Backbone interact. energy: 0.736 local terms energy: -139.824816 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -555.628132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.628132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.795822 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -156.492 Base-Backbone interact. energy: 0.922 local terms energy: -142.471147 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -518.074527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.074527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.413932 (E_RNA) where: Base-Base interactions energy: -384.839 where: short stacking energy: -136.854 Base-Backbone interact. energy: -1.587 local terms energy: -131.987823 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -509.162008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.162008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.262687 (E_RNA) where: Base-Base interactions energy: -383.749 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.101 local terms energy: -126.412719 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -37.634 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: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -543.260314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.260314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558793 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -156.126 Base-Backbone interact. energy: 1.609 local terms energy: -130.730125 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -496.793962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.793962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.556983 (E_RNA) where: Base-Base interactions energy: -371.339 where: short stacking energy: -136.159 Base-Backbone interact. energy: 6.306 local terms energy: -134.203545 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -459.003688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.003688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.651024 (E_RNA) where: Base-Base interactions energy: -337.372 where: short stacking energy: -127.972 Base-Backbone interact. energy: 3.511 local terms energy: -127.789997 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 2.647 (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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -602.335291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.335291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537579 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.019 local terms energy: -161.188047 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -605.081061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266958 (E_RNA) where: Base-Base interactions energy: -440.489 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.002 local terms energy: -164.775474 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -600.780523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.780523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.018926 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.001 local terms energy: -162.973229 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.631 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -563.336142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168319 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -159.075 Base-Backbone interact. energy: 1.461 local terms energy: -145.156882 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.832 (S_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: 129 Temperature: 1.100000 Total energy: -537.894253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.894253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.570328 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.383 local terms energy: -144.093767 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -41.410 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -523.946607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.946607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.053664 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -144.423 Base-Backbone interact. energy: 1.758 local terms energy: -138.499089 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -515.441916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.441916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.183938 (E_RNA) where: Base-Base interactions energy: -379.309 where: short stacking energy: -136.885 Base-Backbone interact. energy: 0.166 local terms energy: -137.040704 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -520.823280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.823280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.521658 (E_RNA) where: Base-Base interactions energy: -383.191 where: short stacking energy: -144.191 Base-Backbone interact. energy: 0.318 local terms energy: -138.648333 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -526.347562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.347562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.711447 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.303 local terms energy: -130.454411 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -461.523100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.523100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.136299 (E_RNA) where: Base-Base interactions energy: -341.768 where: short stacking energy: -129.069 Base-Backbone interact. energy: 1.594 local terms energy: -123.962170 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -610.940591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.940591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.005797 (E_RNA) where: Base-Base interactions energy: -443.256 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.002 local terms energy: -167.747635 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -52.079 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: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -607.319121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.319121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.710836 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.316 local terms energy: -166.903352 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -602.918832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.918832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148872 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.001 local terms energy: -164.150418 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -563.041820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.041820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.315045 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -159.572 Base-Backbone interact. energy: 0.685 local terms energy: -144.651005 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -39.989 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: 130 Temperature: 1.100000 Total energy: -532.225222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.225222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.740386 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -142.803 Base-Backbone interact. energy: 4.533 local terms energy: -139.045655 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -512.859354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.859354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.792547 (E_RNA) where: Base-Base interactions energy: -382.715 where: short stacking energy: -144.689 Base-Backbone interact. energy: 3.027 local terms energy: -134.103751 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -519.089333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.089333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.807534 (E_RNA) where: Base-Base interactions energy: -387.349 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.252 local terms energy: -132.206521 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -38.656 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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -494.759438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.759438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.283559 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.138 local terms energy: -135.243897 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -469.689026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.689026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.428089 (E_RNA) where: Base-Base interactions energy: -347.154 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.229 local terms energy: -126.045093 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -35.675 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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -518.340396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.340396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103641 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.026 local terms energy: -127.229316 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -606.949514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.949514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.037688 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.001 local terms energy: -163.686197 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.147 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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -610.334054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.334054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.715209 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.003 local terms energy: -166.797128 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.859 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -603.969180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105753 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.001 local terms energy: -176.413777 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -564.538251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.538251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.864914 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -157.471 Base-Backbone interact. energy: 1.979 local terms energy: -149.609214 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -44.366 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -537.329134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.329134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.048585 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -154.623 Base-Backbone interact. energy: 0.263 local terms energy: -134.981814 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -507.561338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.561338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.869184 (E_RNA) where: Base-Base interactions energy: -374.503 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.008 local terms energy: -134.357960 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -515.813027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.813027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.157471 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -138.990 Base-Backbone interact. energy: 1.027 local terms energy: -129.357200 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -473.670352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.670352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.445110 (E_RNA) where: Base-Base interactions energy: -366.545 where: short stacking energy: -132.265 Base-Backbone interact. energy: 0.349 local terms energy: -111.249441 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 3.775 (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: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -469.444246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.444246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.339931 (E_RNA) where: Base-Base interactions energy: -343.115 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.516 local terms energy: -130.708822 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -515.865921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.865921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.995767 (E_RNA) where: Base-Base interactions energy: -374.108 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.229 local terms energy: -142.659322 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -615.447832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.447832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.496407 (E_RNA) where: Base-Base interactions energy: -451.048 where: short stacking energy: -172.868 Base-Backbone interact. energy: -0.000 local terms energy: -164.447742 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -598.034751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222002 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.001 local terms energy: -158.648434 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -597.920905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.920905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.269142 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.003 local terms energy: -164.190130 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -565.583694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894769 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.483 local terms energy: -144.718508 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -43.372 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -535.580669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.580669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.163599 (E_RNA) where: Base-Base interactions energy: -396.401 where: short stacking energy: -151.382 Base-Backbone interact. energy: 0.247 local terms energy: -140.158777 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -513.666677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.429370 (E_RNA) where: Base-Base interactions energy: -372.044 where: short stacking energy: -144.288 Base-Backbone interact. energy: 0.535 local terms energy: -144.920499 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -507.536123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.536123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.192650 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.017 local terms energy: -131.398369 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 1.657 (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: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -508.360193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.360193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.345132 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -144.877 Base-Backbone interact. energy: 0.552 local terms energy: -131.109489 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -518.105443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.105443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975186 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.117 local terms energy: -132.871246 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -469.887966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.887966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.226041 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.935 local terms energy: -127.220287 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -617.944066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.944066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.087576 (E_RNA) where: Base-Base interactions energy: -452.278 where: short stacking energy: -176.504 Base-Backbone interact. energy: -0.289 local terms energy: -165.639960 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -601.161387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376969 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.001 local terms energy: -163.455255 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -597.902079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369382 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.001 local terms energy: -159.215665 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.999 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -568.991286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.440235 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.158 local terms energy: -135.549183 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -534.464528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.464528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.616506 (E_RNA) where: Base-Base interactions energy: -403.428 where: short stacking energy: -148.266 Base-Backbone interact. energy: 3.916 local terms energy: -135.469550 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -513.799526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.799526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.621549 (E_RNA) where: Base-Base interactions energy: -377.456 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.554 local terms energy: -136.611193 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -505.767726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.767726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.635098 (E_RNA) where: Base-Base interactions energy: -366.416 where: short stacking energy: -146.469 Base-Backbone interact. energy: -0.353 local terms energy: -141.866062 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -527.130526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.130526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.629698 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.007 local terms energy: -140.053669 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -505.382590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.382590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.834958 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -142.786 Base-Backbone interact. energy: 1.825 local terms energy: -132.579067 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -478.367073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.367073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.588976 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -131.994 Base-Backbone interact. energy: -1.060 local terms energy: -117.476320 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -607.115784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.115784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.160065 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -173.385 Base-Backbone interact. energy: -0.007 local terms energy: -162.569324 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.871 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -604.499431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.499431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765101 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.002 local terms energy: -164.899103 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -571.818622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.154780 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -157.597 Base-Backbone interact. energy: 0.237 local terms energy: -161.190204 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -590.807771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.807771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.917269 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.000 local terms energy: -160.945856 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -535.122374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.122374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.768486 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -145.137 Base-Backbone interact. energy: 1.795 local terms energy: -143.916045 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -511.000152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.000152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.710431 (E_RNA) where: Base-Base interactions energy: -380.344 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.023 local terms energy: -132.342800 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -38.746 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -507.036248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.036248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.366116 (E_RNA) where: Base-Base interactions energy: -379.475 where: short stacking energy: -135.583 Base-Backbone interact. energy: 2.121 local terms energy: -130.011655 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -517.464011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.464011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.798888 (E_RNA) where: Base-Base interactions energy: -375.126 where: short stacking energy: -144.202 Base-Backbone interact. energy: -0.007 local terms energy: -145.665690 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 3.335 (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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -503.633931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.633931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.166564 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -131.131 Base-Backbone interact. energy: 0.530 local terms energy: -126.895929 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -490.059772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.059772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.148474 (E_RNA) where: Base-Base interactions energy: -369.732 where: short stacking energy: -139.339 Base-Backbone interact. energy: 0.023 local terms energy: -121.439216 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -34.911 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -613.095389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.095389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.314651 (E_RNA) where: Base-Base interactions energy: -443.741 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.003 local terms energy: -169.570459 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -610.911120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.911120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.037361 (E_RNA) where: Base-Base interactions energy: -459.588 where: short stacking energy: -179.582 Base-Backbone interact. energy: -0.001 local terms energy: -151.448365 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.967 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: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -572.095844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252136 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.032 local terms energy: -157.533597 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -586.324096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.324096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485796 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.005 local terms energy: -153.948236 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -536.156120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.156120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.300217 (E_RNA) where: Base-Base interactions energy: -393.492 where: short stacking energy: -139.113 Base-Backbone interact. energy: 0.781 local terms energy: -144.750272 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -524.595218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.595218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.574629 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -151.613 Base-Backbone interact. energy: 1.769 local terms energy: -138.198966 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -510.919841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.919841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.042803 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.134 local terms energy: -120.981804 where: bonds (distance) C4'-P energy: -8.225 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -511.315829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.315829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.926163 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -137.669 Base-Backbone interact. energy: -0.195 local terms energy: -136.167750 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -514.504330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.504330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.409584 (E_RNA) where: Base-Base interactions energy: -390.293 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.248 local terms energy: -124.869134 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -505.772361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.772361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.168385 (E_RNA) where: Base-Base interactions energy: -374.553 where: short stacking energy: -139.271 Base-Backbone interact. energy: 1.592 local terms energy: -134.207542 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -614.122318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.122318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.266927 (E_RNA) where: Base-Base interactions energy: -450.575 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.002 local terms energy: -163.690043 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -51.048 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -611.527697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.527697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.961642 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.198 local terms energy: -169.155324 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -592.198567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533828 (E_RNA) where: Base-Base interactions energy: -443.143 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.001 local terms energy: -149.389747 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -570.373001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482983 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.109 local terms energy: -159.798333 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -42.131 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -524.954302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.954302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.905487 (E_RNA) where: Base-Base interactions energy: -392.967 where: short stacking energy: -143.391 Base-Backbone interact. energy: 1.521 local terms energy: -134.459150 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -40.795 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: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -517.886989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.886989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.619591 (E_RNA) where: Base-Base interactions energy: -392.980 where: short stacking energy: -153.279 Base-Backbone interact. energy: 1.768 local terms energy: -128.407794 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 1.733 (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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -514.327633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.327633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.250829 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -149.471 Base-Backbone interact. energy: 3.035 local terms energy: -121.487841 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -500.330095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.330095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.336239 (E_RNA) where: Base-Base interactions energy: -369.811 where: short stacking energy: -139.036 Base-Backbone interact. energy: 2.384 local terms energy: -133.909745 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -37.459 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -509.266729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.266729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056933 (E_RNA) where: Base-Base interactions energy: -389.827 where: short stacking energy: -144.119 Base-Backbone interact. energy: 1.184 local terms energy: -121.414084 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -503.808886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.808886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.983795 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -140.357 Base-Backbone interact. energy: 1.100 local terms energy: -127.301548 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -603.207605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546972 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.165 local terms energy: -165.011098 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -610.044708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.044708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.163746 (E_RNA) where: Base-Base interactions energy: -448.997 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.587 local terms energy: -161.211121 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -595.412806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571738 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -175.635 Base-Backbone interact. energy: -0.002 local terms energy: -157.617557 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -560.927708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.927708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.449573 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -160.843 Base-Backbone interact. energy: 2.475 local terms energy: -141.319809 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -534.908041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.908041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.965774 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.827 local terms energy: -150.134685 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -521.412856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.727854 (E_RNA) where: Base-Base interactions energy: -388.929 where: short stacking energy: -139.270 Base-Backbone interact. energy: 0.609 local terms energy: -138.441260 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -511.636470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.636470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.093359 (E_RNA) where: Base-Base interactions energy: -378.891 where: short stacking energy: -141.289 Base-Backbone interact. energy: 0.343 local terms energy: -134.545673 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -517.730548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.730548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.443382 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -142.026 Base-Backbone interact. energy: 0.075 local terms energy: -135.443786 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -505.682190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.682190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.136861 (E_RNA) where: Base-Base interactions energy: -380.725 where: short stacking energy: -140.036 Base-Backbone interact. energy: 1.696 local terms energy: -128.107524 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -472.951210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.951210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.896899 (E_RNA) where: Base-Base interactions energy: -349.502 where: short stacking energy: -122.134 Base-Backbone interact. energy: 0.995 local terms energy: -126.389582 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -611.036432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.036432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.310693 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.122 local terms energy: -168.812244 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.694 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: 138 Temperature: 0.950000 Total energy: -597.926488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.926488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231543 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.001 local terms energy: -164.788776 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -46.861 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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -566.734257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.734257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464672 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.937 local terms energy: -157.224419 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -45.295 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: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -596.830465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.830465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874020 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.001 local terms energy: -158.417572 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.979 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -537.872059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.872059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.783100 (E_RNA) where: Base-Base interactions energy: -408.617 where: short stacking energy: -153.233 Base-Backbone interact. energy: 2.652 local terms energy: -132.818565 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -39.830 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -532.170279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.170279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.575842 (E_RNA) where: Base-Base interactions energy: -405.039 where: short stacking energy: -154.230 Base-Backbone interact. energy: 4.654 local terms energy: -134.492272 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -540.306830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.306830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.940089 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -147.535 Base-Backbone interact. energy: -0.058 local terms energy: -140.187560 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -491.186631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.186631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.384272 (E_RNA) where: Base-Base interactions energy: -366.613 where: short stacking energy: -133.325 Base-Backbone interact. energy: 1.725 local terms energy: -127.496448 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -494.038282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.038282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.322661 (E_RNA) where: Base-Base interactions energy: -370.604 where: short stacking energy: -136.886 Base-Backbone interact. energy: 7.663 local terms energy: -133.381190 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -500.845529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.845529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721890 (E_RNA) where: Base-Base interactions energy: -360.891 where: short stacking energy: -126.846 Base-Backbone interact. energy: -0.694 local terms energy: -140.136745 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -607.744401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.744401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822936 (E_RNA) where: Base-Base interactions energy: -443.471 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.000 local terms energy: -164.351665 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -599.139630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.139630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361912 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.032 local terms energy: -163.460264 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.477 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -573.646776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893347 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.335 local terms energy: -160.985684 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -591.311063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.311063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529713 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.000 local terms energy: -160.786207 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -540.683350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.683350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.219082 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -152.909 Base-Backbone interact. energy: 0.449 local terms energy: -136.025012 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -532.795977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.795977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.872197 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.334 local terms energy: -146.176155 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -530.973648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.973648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.299754 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.251 local terms energy: -147.912283 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -503.323994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.323994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595796 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -134.498 Base-Backbone interact. energy: 2.956 local terms energy: -123.082803 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -36.537 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: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -488.661995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.661995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062189 (E_RNA) where: Base-Base interactions energy: -351.197 where: short stacking energy: -131.275 Base-Backbone interact. energy: -1.266 local terms energy: -138.598583 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -498.282496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.282496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.940448 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -139.559 Base-Backbone interact. energy: 3.503 local terms energy: -126.735251 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -603.842388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.842388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.935932 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.001 local terms energy: -159.106367 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -599.669719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.098074 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -161.542334 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -613.378746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.378746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.462713 (E_RNA) where: Base-Base interactions energy: -444.439 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.125 local terms energy: -168.899539 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -52.379 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -569.228869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.228869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901270 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.202 local terms energy: -150.906848 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -536.380628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.380628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655677 (E_RNA) where: Base-Base interactions energy: -401.239 where: short stacking energy: -147.830 Base-Backbone interact. energy: 2.590 local terms energy: -138.006152 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -36.740 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: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -530.153226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.153226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.561625 (E_RNA) where: Base-Base interactions energy: -391.735 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.029 local terms energy: -138.797690 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -41.936 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -527.036607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.036607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.528468 (E_RNA) where: Base-Base interactions energy: -385.830 where: short stacking energy: -140.047 Base-Backbone interact. energy: 0.003 local terms energy: -143.810834 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -504.744006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.744006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.825334 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.082 local terms energy: -134.316096 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -524.128360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.128360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.572490 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.071 local terms energy: -117.884923 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -42.188 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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -481.014377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.014377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.782485 (E_RNA) where: Base-Base interactions energy: -361.304 where: short stacking energy: -136.928 Base-Backbone interact. energy: 0.577 local terms energy: -122.055374 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -37.284 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -603.139100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.139100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290934 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.165 local terms energy: -164.317188 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.765831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.255992 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.002 local terms energy: -166.377464 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.917 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: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -600.432298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.432298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.546968 (E_RNA) where: Base-Base interactions energy: -445.224 where: short stacking energy: -174.870 Base-Backbone interact. energy: -0.008 local terms energy: -155.314388 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -51.601 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -571.253877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854220 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.283 local terms energy: -155.077883 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -41.783 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: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -526.336587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.565311 (E_RNA) where: Base-Base interactions energy: -389.458 where: short stacking energy: -142.028 Base-Backbone interact. energy: 0.031 local terms energy: -138.137758 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 1.229 (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: 141 Temperature: 1.150000 Total energy: -530.540263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.540263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.932460 (E_RNA) where: Base-Base interactions energy: -394.597 where: short stacking energy: -149.027 Base-Backbone interact. energy: 5.128 local terms energy: -142.378396 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -519.245820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.245820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.830737 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -144.208 Base-Backbone interact. energy: 0.577 local terms energy: -129.430237 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -527.874867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.874867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.214815 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.019 local terms energy: -125.167835 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -485.188925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.964057 (E_RNA) where: Base-Base interactions energy: -370.940 where: short stacking energy: -130.605 Base-Backbone interact. energy: 3.277 local terms energy: -119.301360 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -477.734101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.734101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.057216 (E_RNA) where: Base-Base interactions energy: -357.676 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.589 local terms energy: -121.792308 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 2.323 (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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -614.221019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.221019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.457932 (E_RNA) where: Base-Base interactions energy: -452.299 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.001 local terms energy: -162.157904 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -52.185 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -596.159479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310611 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.006 local terms energy: -164.968746 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.608 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -606.126156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.126156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266497 (E_RNA) where: Base-Base interactions energy: -445.254 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.001 local terms energy: -161.011880 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -52.759 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: 142 Temperature: 1.050000 Total energy: -567.635210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.635210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.713128 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.158 local terms energy: -140.193539 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -547.511837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.511837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.206479 (E_RNA) where: Base-Base interactions energy: -395.341 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.217 local terms energy: -154.659406 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -520.412283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.412283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.308674 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.129 local terms energy: -151.340470 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -526.839101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.839101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.324967 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.010 local terms energy: -138.610561 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -521.744972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.744972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.246413 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.064 local terms energy: -125.449802 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -36.159 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: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -516.964871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.964871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.551425 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -143.163 Base-Backbone interact. energy: -1.186 local terms energy: -137.849478 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -474.707738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.707738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.729839 (E_RNA) where: Base-Base interactions energy: -349.319 where: short stacking energy: -127.499 Base-Backbone interact. energy: 0.054 local terms energy: -127.464662 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -612.655462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.655462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.822024 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.001 local terms energy: -170.387705 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -599.561079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.561079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.617118 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.002 local terms energy: -162.337119 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -48.091 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: 143 Temperature: 1.000000 Total energy: -593.364482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525595 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.007 local terms energy: -156.568701 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -575.345490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665140 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.072 local terms energy: -154.642610 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -44.545 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: 143 Temperature: 1.100000 Total energy: -546.239030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.239030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.376180 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.304 local terms energy: -143.554491 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 1.137 (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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -539.434297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.434297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614283 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.066 local terms energy: -133.295059 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -39.957 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: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -519.528456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.528456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.349012 (E_RNA) where: Base-Base interactions energy: -389.907 where: short stacking energy: -148.608 Base-Backbone interact. energy: 2.523 local terms energy: -133.964937 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -505.708397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.708397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.172256 (E_RNA) where: Base-Base interactions energy: -382.957 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.046 local terms energy: -123.169706 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -39.734 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -508.265235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.265235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.731186 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -141.182 Base-Backbone interact. energy: 0.810 local terms energy: -128.304341 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -39.807 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -476.732972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.732972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.363327 (E_RNA) where: Base-Base interactions energy: -346.066 where: short stacking energy: -138.371 Base-Backbone interact. energy: 2.569 local terms energy: -136.866144 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 3.630 (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: 144 Temperature: 0.900000 Total energy: -605.136279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.136279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319084 (E_RNA) where: Base-Base interactions energy: -437.569 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.001 local terms energy: -167.808557 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -598.632424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.632424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.001243 (E_RNA) where: Base-Base interactions energy: -442.830 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.005 local terms energy: -156.166156 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -573.234593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487832 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.233 local terms energy: -147.193402 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -40.601 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -582.777038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.777038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241304 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.005 local terms energy: -158.313105 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -49.521 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -556.782696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.256917 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.132 local terms energy: -150.826736 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -41.426 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -531.503239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.503239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.879211 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -154.020 Base-Backbone interact. energy: -1.557 local terms energy: -135.338134 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -522.172770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.172770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.725527 (E_RNA) where: Base-Base interactions energy: -397.544 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.068 local terms energy: -125.113699 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -506.423365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.423365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.716207 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -142.507 Base-Backbone interact. energy: 1.189 local terms energy: -116.753211 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -489.618514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.618514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.930966 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -130.557 Base-Backbone interact. energy: -0.356 local terms energy: -121.261503 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -460.364055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.364055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.413960 (E_RNA) where: Base-Base interactions energy: -340.080 where: short stacking energy: -133.790 Base-Backbone interact. energy: 0.115 local terms energy: -125.449227 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -613.822841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.822841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.171649 (E_RNA) where: Base-Base interactions energy: -447.008 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.000 local terms energy: -167.163647 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -608.975729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.975729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197150 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.002 local terms energy: -169.556165 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -572.920460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236914 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.408 local terms energy: -151.179711 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -587.070542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.070542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649828 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.005 local terms energy: -161.075014 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -549.148694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.148694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.048156 (E_RNA) where: Base-Base interactions energy: -396.794 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.242 local terms energy: -154.347812 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -542.055259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.055259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399798 (E_RNA) where: Base-Base interactions energy: -394.595 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.018 local terms energy: -147.786488 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -41.233 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: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -525.647230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.647230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.185773 (E_RNA) where: Base-Base interactions energy: -389.203 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.366 local terms energy: -139.835804 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -496.292657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.292657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.042175 (E_RNA) where: Base-Base interactions energy: -361.000 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.796 local terms energy: -135.245891 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -37.987 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: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -501.893159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.893159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.203751 (E_RNA) where: Base-Base interactions energy: -378.351 where: short stacking energy: -144.512 Base-Backbone interact. energy: 3.135 local terms energy: -126.987636 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -39.033 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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -457.111826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.111826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.158469 (E_RNA) where: Base-Base interactions energy: -331.824 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.030 local terms energy: -131.303827 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -619.936882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.936882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.042096 (E_RNA) where: Base-Base interactions energy: -453.793 where: short stacking energy: -176.203 Base-Backbone interact. energy: -0.042 local terms energy: -166.913809 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -608.589217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.589217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.642207 (E_RNA) where: Base-Base interactions energy: -447.977 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.004 local terms energy: -160.661447 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -592.775787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.775787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163657 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.394 local terms energy: -161.466825 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -562.177896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860111 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.261 local terms energy: -155.662017 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -553.719150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109139 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.063 local terms energy: -141.157731 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -540.502847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.502847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.596052 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.220 local terms energy: -141.346707 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -43.261 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: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -535.439942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.439942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.684842 (E_RNA) where: Base-Base interactions energy: -402.806 where: short stacking energy: -152.767 Base-Backbone interact. energy: 1.371 local terms energy: -134.788895 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -490.320636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.320636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.853476 (E_RNA) where: Base-Base interactions energy: -365.020 where: short stacking energy: -131.667 Base-Backbone interact. energy: -0.426 local terms energy: -127.407464 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -468.523107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.523107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.204912 (E_RNA) where: Base-Base interactions energy: -341.657 where: short stacking energy: -122.665 Base-Backbone interact. energy: -0.059 local terms energy: -130.488692 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -489.632536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.632536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508249 (E_RNA) where: Base-Base interactions energy: -355.471 where: short stacking energy: -125.489 Base-Backbone interact. energy: -0.113 local terms energy: -136.924415 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -613.055345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.055345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.254092 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -173.613 Base-Backbone interact. energy: -0.009 local terms energy: -164.982244 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -603.227985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.255304 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.164 local terms energy: -158.566789 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -598.505825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.505825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602642 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -171.625 Base-Backbone interact. energy: -0.008 local terms energy: -155.184317 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -564.659856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.799566 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -155.968 Base-Backbone interact. energy: 1.738 local terms energy: -138.592281 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -549.246817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.246817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.512490 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.474 local terms energy: -136.447616 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -40.360 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -548.886536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.886536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.299072 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.003 local terms energy: -139.046864 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -533.365098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.365098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.989817 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.784 local terms energy: -146.721685 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -505.189990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.189990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.852529 (E_RNA) where: Base-Base interactions energy: -369.456 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.537 local terms energy: -135.859765 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -477.557994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.557994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.765497 (E_RNA) where: Base-Base interactions energy: -347.728 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.285 local terms energy: -132.752623 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -487.580221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.580221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.906550 (E_RNA) where: Base-Base interactions energy: -359.728 where: short stacking energy: -136.074 Base-Backbone interact. energy: 0.371 local terms energy: -129.549813 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -609.234726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.234726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.501638 (E_RNA) where: Base-Base interactions energy: -448.933 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.004 local terms energy: -160.575032 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -610.538975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.538975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764859 (E_RNA) where: Base-Base interactions energy: -446.344 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.001 local terms energy: -164.420442 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -52.801 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -557.777665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.521065 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.140 local terms energy: -146.833966 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -43.739 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -599.146547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.146547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.446074 (E_RNA) where: Base-Base interactions energy: -443.079 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.041 local terms energy: -156.325903 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.277 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -582.652283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.106556 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.001 local terms energy: -154.994220 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -550.131997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.747918 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.095 local terms energy: -145.098502 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -42.551 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -506.247421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.247421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.039290 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -148.732 Base-Backbone interact. energy: 2.327 local terms energy: -121.337912 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 2.792 (S_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: 148 Temperature: 1.250000 Total energy: -506.287623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.287623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.176882 (E_RNA) where: Base-Base interactions energy: -379.551 where: short stacking energy: -137.436 Base-Backbone interact. energy: 0.069 local terms energy: -132.510186 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -489.962235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.962235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.476307 (E_RNA) where: Base-Base interactions energy: -369.455 where: short stacking energy: -135.758 Base-Backbone interact. energy: -0.088 local terms energy: -122.932903 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -472.274948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.274948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.423389 (E_RNA) where: Base-Base interactions energy: -352.998 where: short stacking energy: -136.425 Base-Backbone interact. energy: -0.268 local terms energy: -121.157140 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -607.406662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.406662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.810914 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.003 local terms energy: -169.059164 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -605.766978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.860242 (E_RNA) where: Base-Base interactions energy: -445.070 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.122 local terms energy: -160.668439 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -568.329131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.329131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.823546 (E_RNA) where: Base-Base interactions energy: -425.907 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.019 local terms energy: -142.897868 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -589.896270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075342 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.005 local terms energy: -156.516820 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -597.931045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222758 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.122 local terms energy: -155.374812 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.972 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -549.182445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.394887 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.253 local terms energy: -139.104764 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -518.305788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.305788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195827 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.429 local terms energy: -117.788502 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -35.011 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -515.647341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.879290 (E_RNA) where: Base-Base interactions energy: -378.215 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.170 local terms energy: -139.493963 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -480.587220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.587220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.902435 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -137.262 Base-Backbone interact. energy: 0.460 local terms energy: -115.812197 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -469.178131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.178131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.029543 (E_RNA) where: Base-Base interactions energy: -339.846 where: short stacking energy: -128.801 Base-Backbone interact. energy: -0.257 local terms energy: -130.926955 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -610.784457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.784457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.972501 (E_RNA) where: Base-Base interactions energy: -447.575 where: short stacking energy: -169.761 Base-Backbone interact. energy: 1.014 local terms energy: -164.411897 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.918 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: 150 Temperature: 0.950000 Total energy: -605.681440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.681440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.934073 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.001 local terms energy: -167.441061 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -588.585455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.585455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.857890 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.010 local terms energy: -156.654379 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.104 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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -553.822876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951636 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.141 local terms energy: -137.863831 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -583.010151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326690 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.000 local terms energy: -160.425530 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -545.772598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.772598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156560 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.051 local terms energy: -137.770864 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -531.243062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.848980 (E_RNA) where: Base-Base interactions energy: -393.258 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.259 local terms energy: -138.332035 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.755 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: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -508.307061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.307061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.617145 (E_RNA) where: Base-Base interactions energy: -376.016 where: short stacking energy: -143.908 Base-Backbone interact. energy: 3.144 local terms energy: -136.745135 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -475.624058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.624058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.335582 (E_RNA) where: Base-Base interactions energy: -365.690 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.543 local terms energy: -112.103228 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -461.697160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.697160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.914584 (E_RNA) where: Base-Base interactions energy: -346.035 where: short stacking energy: -119.337 Base-Backbone interact. energy: 3.023 local terms energy: -119.902673 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.575426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.575426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.721821 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -176.363 Base-Backbone interact. energy: -0.001 local terms energy: -168.665148 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -616.685536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.685536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.760351 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.239 local terms energy: -174.112976 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -598.505580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.505580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709567 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.016 local terms energy: -166.555695 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -589.171971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.171971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.448343 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.000 local terms energy: -154.475566 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -565.742708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.171121 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.001 local terms energy: -146.821092 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -539.062261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.062261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.198511 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -142.009 Base-Backbone interact. energy: 2.152 local terms energy: -142.884577 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -537.423337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.423337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.792341 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -155.743 Base-Backbone interact. energy: 1.306 local terms energy: -134.143096 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -503.765790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.765790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252396 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -141.701 Base-Backbone interact. energy: 0.463 local terms energy: -121.263473 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -486.360760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.360760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.494638 (E_RNA) where: Base-Base interactions energy: -354.436 where: short stacking energy: -136.558 Base-Backbone interact. energy: -0.869 local terms energy: -134.189725 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -38.903 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: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -464.081239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.081239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.515355 (E_RNA) where: Base-Base interactions energy: -354.694 where: short stacking energy: -127.584 Base-Backbone interact. energy: 0.465 local terms energy: -111.286813 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -614.870113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.870113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.087596 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.000 local terms energy: -174.930354 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -612.600116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.600116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.601967 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.010 local terms energy: -166.278658 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -593.744484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.744484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815362 (E_RNA) where: Base-Base interactions energy: -433.598 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.577 local terms energy: -161.725228 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -593.844508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.315703 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.001 local terms energy: -154.308941 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -573.299435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.299435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.252096 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.157 local terms energy: -156.511039 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -49.514 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: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -535.324890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.324890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.071136 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -147.533 Base-Backbone interact. energy: 0.921 local terms energy: -145.764741 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -518.191732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.191732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.821771 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -140.600 Base-Backbone interact. energy: 1.316 local terms energy: -136.632022 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -537.559499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.559499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.900402 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.316 local terms energy: -130.688640 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -485.384711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.384711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.782798 (E_RNA) where: Base-Base interactions energy: -358.174 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.348 local terms energy: -128.260910 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -36.777 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: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -459.199274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.199274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.262187 (E_RNA) where: Base-Base interactions energy: -348.543 where: short stacking energy: -117.621 Base-Backbone interact. energy: -0.069 local terms energy: -111.650350 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -619.189461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.189461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.219637 (E_RNA) where: Base-Base interactions energy: -454.795 where: short stacking energy: -182.022 Base-Backbone interact. energy: -0.291 local terms energy: -164.134287 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.502 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -606.207360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.207360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604260 (E_RNA) where: Base-Base interactions energy: -436.411 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.001 local terms energy: -170.192262 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.703 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -594.309583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602682 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.003 local terms energy: -151.991217 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -574.944155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.944155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084765 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.375 local terms energy: -147.981644 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -48.182 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: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -587.430239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481286 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.042 local terms energy: -155.793435 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.670 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -544.073607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.411611 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -157.046 Base-Backbone interact. energy: 1.262 local terms energy: -138.529036 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -524.277374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.277374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.275966 (E_RNA) where: Base-Base interactions energy: -384.917 where: short stacking energy: -144.927 Base-Backbone interact. energy: -1.866 local terms energy: -138.524612 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -531.271259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.271259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.626749 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.161 local terms energy: -136.404025 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -490.787035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.787035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.852313 (E_RNA) where: Base-Base interactions energy: -356.438 where: short stacking energy: -130.119 Base-Backbone interact. energy: 4.026 local terms energy: -139.440606 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -481.869213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.869213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.229785 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -138.991 Base-Backbone interact. energy: -0.791 local terms energy: -116.803550 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 1.361 (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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -615.794784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.794784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.948726 (E_RNA) where: Base-Base interactions energy: -448.442 where: short stacking energy: -175.422 Base-Backbone interact. energy: -0.042 local terms energy: -167.464384 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -52.121 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -610.524926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.524926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.635089 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.000 local terms energy: -166.663558 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -53.068 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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -597.115930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.115930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465530 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.028 local terms energy: -164.701406 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -587.936804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.936804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315673 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.006 local terms energy: -157.147154 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -585.734033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.980360 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.009 local terms energy: -155.578245 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -541.266483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.266483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.895145 (E_RNA) where: Base-Base interactions energy: -393.619 where: short stacking energy: -150.361 Base-Backbone interact. energy: 0.933 local terms energy: -149.216187 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.629 (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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -518.836051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.836051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307532 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -137.054 Base-Backbone interact. energy: -0.649 local terms energy: -139.173967 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -519.917098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.917098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.433154 (E_RNA) where: Base-Base interactions energy: -395.765 where: short stacking energy: -146.566 Base-Backbone interact. energy: 1.970 local terms energy: -126.638214 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -40.478 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -486.615375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.615375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.179574 (E_RNA) where: Base-Base interactions energy: -359.563 where: short stacking energy: -134.073 Base-Backbone interact. energy: 0.323 local terms energy: -129.939490 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -474.775714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.775714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.413923 (E_RNA) where: Base-Base interactions energy: -363.100 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.292 local terms energy: -115.022083 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -614.543603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.543603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.810623 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.003 local terms energy: -170.883178 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -50.049 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: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -594.283002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.283002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.473368 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.002 local terms energy: -156.506647 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -598.615981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.695217 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.042 local terms energy: -162.969139 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -591.116543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.116543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204802 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.001 local terms energy: -144.874494 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -587.041462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268365 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.125 local terms energy: -158.700684 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.380 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -528.689958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.689958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.190939 (E_RNA) where: Base-Base interactions energy: -391.447 where: short stacking energy: -150.919 Base-Backbone interact. energy: 0.081 local terms energy: -138.824203 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -38.750 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: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -520.687121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.687121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.189383 (E_RNA) where: Base-Base interactions energy: -394.048 where: short stacking energy: -152.139 Base-Backbone interact. energy: 1.112 local terms energy: -128.389858 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -517.323017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.323017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.956124 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.074 local terms energy: -130.613938 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -42.604 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -476.141515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.141515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.607950 (E_RNA) where: Base-Base interactions energy: -342.573 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.394 local terms energy: -134.640803 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -37.400 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -483.237668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.237668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293623 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -132.635 Base-Backbone interact. energy: 0.429 local terms energy: -133.078144 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 4.056 (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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -612.333456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.333456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.526167 (E_RNA) where: Base-Base interactions energy: -453.472 where: short stacking energy: -175.044 Base-Backbone interact. energy: -0.001 local terms energy: -159.052727 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.376 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -589.400891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.400891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.514011 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.000 local terms energy: -155.398873 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -594.473113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724831 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.006 local terms energy: -160.408422 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.433 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: 156 Temperature: 1.050000 Total energy: -581.619608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.619608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.689692 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.002 local terms energy: -156.840329 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -583.170248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.334601 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.005 local terms energy: -149.762683 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -523.966246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.966246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.954581 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -139.867 Base-Backbone interact. energy: 1.985 local terms energy: -133.229456 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -39.370 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -532.897474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.897474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.437722 (E_RNA) where: Base-Base interactions energy: -397.625 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.045 local terms energy: -135.768201 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -514.339506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.339506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.963752 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -142.146 Base-Backbone interact. energy: 0.839 local terms energy: -127.076060 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -494.729752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.729752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.828688 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.370 local terms energy: -127.973162 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -36.097 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -484.640175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.640175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.019012 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -133.459 Base-Backbone interact. energy: 4.143 local terms energy: -132.258108 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.960421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.960421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.196485 (E_RNA) where: Base-Base interactions energy: -452.724 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.043 local terms energy: -157.429367 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -590.185433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.185433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.376563 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.006 local terms energy: -153.613343 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -595.525648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.525648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.684807 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.156 local terms energy: -154.848140 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -49.958 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -587.851127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.053018 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.011 local terms energy: -152.137210 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -573.824137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.824137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938647 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.000 local terms energy: -152.337451 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -533.123667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.123667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.994363 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -151.799 Base-Backbone interact. energy: 1.278 local terms energy: -134.550018 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -539.642453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.108963 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -154.204 Base-Backbone interact. energy: 0.923 local terms energy: -135.404007 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -40.040 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -491.989793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.989793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.089965 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -126.337 Base-Backbone interact. energy: 0.303 local terms energy: -131.918830 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -492.856673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.856673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.378833 (E_RNA) where: Base-Base interactions energy: -373.172 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.015 local terms energy: -121.191495 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -455.987338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.987338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.767098 (E_RNA) where: Base-Base interactions energy: -331.570 where: short stacking energy: -121.878 Base-Backbone interact. energy: 1.476 local terms energy: -127.673466 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -597.593081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812706 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.057 local terms energy: -163.259505 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -603.835317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.835317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.211507 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -170.422828 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -52.326 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -596.417708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.417708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498547 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.000 local terms energy: -154.894085 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.472 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: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -579.277914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506280 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.023 local terms energy: -148.338754 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -579.411023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.411023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493383 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -167.242 Base-Backbone interact. energy: 0.129 local terms energy: -143.659343 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -532.714163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.714163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.172128 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.140 local terms energy: -137.923680 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -511.489912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.489912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.131018 (E_RNA) where: Base-Base interactions energy: -382.283 where: short stacking energy: -139.168 Base-Backbone interact. energy: 0.498 local terms energy: -130.346089 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -533.634188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.634188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.843872 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.546 local terms energy: -136.784967 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -463.689209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.689209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.617191 (E_RNA) where: Base-Base interactions energy: -358.396 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.300 local terms energy: -106.921988 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -499.311314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.311314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.873040 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -142.288 Base-Backbone interact. energy: 2.745 local terms energy: -127.940451 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -38.139 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -590.505922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.505922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562788 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.004 local terms energy: -155.464222 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -45.828 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -605.135790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.452750 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.002 local terms energy: -166.052475 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -603.236092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250314 (E_RNA) where: Base-Base interactions energy: -446.932 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.000 local terms energy: -156.318134 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -592.566258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.870142 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.003 local terms energy: -165.183919 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -49.117 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: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -576.893032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.893032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125149 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.002 local terms energy: -152.746219 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -543.612881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.161954 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -152.811 Base-Backbone interact. energy: 1.051 local terms energy: -137.554124 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -525.935625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.935625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.255715 (E_RNA) where: Base-Base interactions energy: -395.465 where: short stacking energy: -146.323 Base-Backbone interact. energy: 1.316 local terms energy: -133.106819 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -550.804614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.804614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.474038 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -152.870 Base-Backbone interact. energy: 0.063 local terms energy: -139.083300 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -41.414 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -490.203415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.203415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.292678 (E_RNA) where: Base-Base interactions energy: -368.960 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.852 local terms energy: -121.480179 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -37.035 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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -499.270317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.270317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.397595 (E_RNA) where: Base-Base interactions energy: -367.803 where: short stacking energy: -133.480 Base-Backbone interact. energy: 2.015 local terms energy: -134.609755 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -606.045858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.045858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.317413 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.001 local terms energy: -172.050580 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -589.489376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779452 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.011 local terms energy: -151.526459 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -601.461693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.461693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785155 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -175.999 Base-Backbone interact. energy: -0.002 local terms energy: -163.569133 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -587.499181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.499181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017889 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.001 local terms energy: -159.734206 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -566.299069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.299069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562484 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.002 local terms energy: -141.176143 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -48.063 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -543.579078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.579078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964327 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -149.270 Base-Backbone interact. energy: 0.403 local terms energy: -146.953850 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -548.009955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183180 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -156.723 Base-Backbone interact. energy: 1.215 local terms energy: -133.532941 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -499.614662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.614662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.365364 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -132.471 Base-Backbone interact. energy: 4.250 local terms energy: -136.596024 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -509.467443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.467443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.285220 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -142.245 Base-Backbone interact. energy: 0.297 local terms energy: -126.502161 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -42.633 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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -480.499320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.499320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937935 (E_RNA) where: Base-Base interactions energy: -347.500 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.875 local terms energy: -134.563183 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -608.271519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.757026 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.000 local terms energy: -165.858670 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -599.989883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.199101 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.002 local terms energy: -158.628781 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -47.435 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -586.110723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290848 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.001 local terms energy: -150.550720 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.402 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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -583.098921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.176031 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.003 local terms energy: -153.114198 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -576.054828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.252633 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.240 local terms energy: -151.986815 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -554.057197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.640786 (E_RNA) where: Base-Base interactions energy: -410.526 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.279 local terms energy: -143.835262 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -515.764006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.764006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.816610 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -139.806 Base-Backbone interact. energy: -0.442 local terms energy: -154.308931 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 5.053 (S_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: 161 Temperature: 1.250000 Total energy: -517.411152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.411152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.150426 (E_RNA) where: Base-Base interactions energy: -386.520 where: short stacking energy: -144.920 Base-Backbone interact. energy: 5.223 local terms energy: -137.853596 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -490.553856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.553856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.800747 (E_RNA) where: Base-Base interactions energy: -358.631 where: short stacking energy: -130.901 Base-Backbone interact. energy: 0.036 local terms energy: -133.206375 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -476.666363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.666363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.223145 (E_RNA) where: Base-Base interactions energy: -350.290 where: short stacking energy: -138.288 Base-Backbone interact. energy: -1.236 local terms energy: -127.697316 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -613.073513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.073513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.373821 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.002 local terms energy: -175.292522 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -599.920598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.920598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.049469 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.003 local terms energy: -158.829853 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.401 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -576.174920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.174920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.520549 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.280 local terms energy: -149.928478 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -592.132370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.132370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.289709 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.124 local terms energy: -156.976235 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.691 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -558.413625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699799 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.086 local terms energy: -156.498689 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -41.317 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: 162 Temperature: 1.150000 Total energy: -576.453413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.453413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.762791 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.001 local terms energy: -153.265490 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -526.501072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.501072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.237274 (E_RNA) where: Base-Base interactions energy: -379.884 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.489 local terms energy: -146.864650 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -513.860736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.860736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701509 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -141.867 Base-Backbone interact. energy: 2.379 local terms energy: -131.251949 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -495.707356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.707356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.468854 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -133.879 Base-Backbone interact. energy: 1.580 local terms energy: -125.188093 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -35.856 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -479.142477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.142477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.814736 (E_RNA) where: Base-Base interactions energy: -365.670 where: short stacking energy: -131.872 Base-Backbone interact. energy: 1.662 local terms energy: -115.806773 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -37.780 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: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -608.291945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.291945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.542054 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.001 local terms energy: -163.299163 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -53.089 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.958473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227256 (E_RNA) where: Base-Base interactions energy: -441.361 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.217 local terms energy: -161.648585 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -587.264880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474675 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.001 local terms energy: -159.266346 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.425 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: 163 Temperature: 1.050000 Total energy: -599.742664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.742664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.084463 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.279 local terms energy: -164.934218 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -51.493 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -565.490472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.933427 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -158.365 Base-Backbone interact. energy: 0.583 local terms energy: -149.714898 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -42.597 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: 163 Temperature: 1.150000 Total energy: -569.279319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.616916 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.240 local terms energy: -138.636849 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -526.287120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.287120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.492095 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -142.159 Base-Backbone interact. energy: -1.776 local terms energy: -144.405252 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -483.856658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.856658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.138009 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -139.359 Base-Backbone interact. energy: -1.112 local terms energy: -128.630864 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 5.281 (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: 163 Temperature: 1.300000 Total energy: -501.978469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.978469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.667963 (E_RNA) where: Base-Base interactions energy: -364.646 where: short stacking energy: -131.512 Base-Backbone interact. energy: 1.823 local terms energy: -139.844441 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -36.982 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -473.511826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.511826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.463992 (E_RNA) where: Base-Base interactions energy: -361.662 where: short stacking energy: -130.521 Base-Backbone interact. energy: -0.019 local terms energy: -115.783320 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -612.558234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.558234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.018374 (E_RNA) where: Base-Base interactions energy: -441.229 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.051 local terms energy: -172.059852 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -605.403766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459143 (E_RNA) where: Base-Base interactions energy: -444.468 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.006 local terms energy: -160.985709 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -602.059412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.059412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.266358 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.001 local terms energy: -160.942048 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -576.842274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.913708 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.002 local terms energy: -142.785100 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -577.873438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.873438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450327 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.001 local terms energy: -151.136590 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -49.969 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -562.563429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.563429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.704968 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.171 local terms energy: -148.308879 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -47.516 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: 164 Temperature: 1.200000 Total energy: -502.872499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.872499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.142529 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -138.108 Base-Backbone interact. energy: 1.003 local terms energy: -129.028447 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -507.177637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.605502 (E_RNA) where: Base-Base interactions energy: -371.278 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.744 local terms energy: -136.582768 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -492.382615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.382615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.246736 (E_RNA) where: Base-Base interactions energy: -371.203 where: short stacking energy: -140.029 Base-Backbone interact. energy: 1.362 local terms energy: -125.405288 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -479.616493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.616493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077005 (E_RNA) where: Base-Base interactions energy: -352.475 where: short stacking energy: -136.250 Base-Backbone interact. energy: 1.634 local terms energy: -132.647268 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -605.489999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.489999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.564196 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.002 local terms energy: -165.621398 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -598.818351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.005801 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.001 local terms energy: -154.505386 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -596.013938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.378855 (E_RNA) where: Base-Base interactions energy: -444.163 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.002 local terms energy: -152.213668 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.615 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: 165 Temperature: 1.050000 Total energy: -598.962867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.962867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011430 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.001 local terms energy: -161.114950 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -576.502227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.824959 (E_RNA) where: Base-Base interactions energy: -425.164 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.041 local terms energy: -151.619428 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -552.426898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.958175 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.050 local terms energy: -139.710279 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -496.807240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.807240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.396678 (E_RNA) where: Base-Base interactions energy: -353.692 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.197 local terms energy: -144.507825 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -503.819256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.819256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.389519 (E_RNA) where: Base-Base interactions energy: -374.775 where: short stacking energy: -135.068 Base-Backbone interact. energy: 0.850 local terms energy: -130.960574 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -474.512946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.512946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608141 (E_RNA) where: Base-Base interactions energy: -366.706 where: short stacking energy: -134.673 Base-Backbone interact. energy: 1.027 local terms energy: -112.929122 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -450.629390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.629390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.519551 (E_RNA) where: Base-Base interactions energy: -323.055 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.052 local terms energy: -130.412056 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.642524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.642524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.777621 (E_RNA) where: Base-Base interactions energy: -445.995 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.001 local terms energy: -163.782136 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.600 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -595.852249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.852249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356241 (E_RNA) where: Base-Base interactions energy: -439.549 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.173 local terms energy: -156.634984 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -604.146031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.146031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.416301 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.123 local terms energy: -160.037464 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -590.438556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.438556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662161 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.004 local terms energy: -156.818541 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -580.426439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.426439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.567416 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.047 local terms energy: -157.824708 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -46.556 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -572.848726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341768 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.291 local terms energy: -155.844645 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -512.408786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.408786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689592 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -143.299 Base-Backbone interact. energy: 2.942 local terms energy: -121.898817 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -37.081 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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -499.786296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.786296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.092869 (E_RNA) where: Base-Base interactions energy: -371.707 where: short stacking energy: -139.321 Base-Backbone interact. energy: -0.679 local terms energy: -128.706909 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 1.307 (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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -452.141813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.141813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.378065 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -118.117 Base-Backbone interact. energy: -0.206 local terms energy: -128.048934 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -479.200986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.793561 (E_RNA) where: Base-Base interactions energy: -364.051 where: short stacking energy: -135.896 Base-Backbone interact. energy: 0.427 local terms energy: -120.170160 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -610.222601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.361553 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.045 local terms energy: -168.745758 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -48.960 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: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -615.258875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.258875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.503425 (E_RNA) where: Base-Base interactions energy: -448.387 where: short stacking energy: -176.282 Base-Backbone interact. energy: -0.001 local terms energy: -167.115345 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.731 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -600.781906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.074224 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.241 local terms energy: -159.367306 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -575.707102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.707102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.071159 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.009 local terms energy: -156.478995 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -587.388305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825917 (E_RNA) where: Base-Base interactions energy: -429.193 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.002 local terms energy: -158.630283 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -555.162379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.162379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.410616 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.044 local terms energy: -128.938886 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -506.804831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.804831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.721769 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.082 local terms energy: -131.479202 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -37.745 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -510.067937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.067937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.289406 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -149.136 Base-Backbone interact. energy: 11.389 local terms energy: -136.507053 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -454.314104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.314104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.861609 (E_RNA) where: Base-Base interactions energy: -329.012 where: short stacking energy: -124.907 Base-Backbone interact. energy: -0.135 local terms energy: -127.713924 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -484.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.400584 (E_RNA) where: Base-Base interactions energy: -369.348 where: short stacking energy: -131.719 Base-Backbone interact. energy: 4.203 local terms energy: -120.256358 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -612.908199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.908199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.324755 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.001 local terms energy: -172.665750 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -51.114 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: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -608.153274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.153274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.477664 (E_RNA) where: Base-Base interactions energy: -439.954 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.002 local terms energy: -168.521588 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -595.246566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.497800 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.162 local terms energy: -159.449531 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -595.018516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.018516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869370 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.581 local terms energy: -166.679979 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.851 (S_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: 168 Temperature: 1.100000 Total energy: -562.167137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.208826 (E_RNA) where: Base-Base interactions energy: -413.044 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.004 local terms energy: -152.160919 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 3.042 (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: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -572.320399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.320399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807854 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.001 local terms energy: -152.861775 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.270 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -526.737516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.737516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.782048 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -141.356 Base-Backbone interact. energy: 0.181 local terms energy: -146.744657 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -514.938987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.938987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.028897 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -144.766 Base-Backbone interact. energy: 1.327 local terms energy: -135.412274 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 1.090 (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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -500.942827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.942827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.657929 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -131.350 Base-Backbone interact. energy: -0.642 local terms energy: -131.641321 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 1.715 (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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -444.294514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.294514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.938994 (E_RNA) where: Base-Base interactions energy: -328.017 where: short stacking energy: -121.108 Base-Backbone interact. energy: 2.388 local terms energy: -123.309268 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -614.935362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.935362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.014293 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.003 local terms energy: -170.727146 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -599.577295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.577295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.657966 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.245 local terms energy: -160.413148 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -602.733314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.733314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.018652 (E_RNA) where: Base-Base interactions energy: -446.637 where: short stacking energy: -177.494 Base-Backbone interact. energy: -0.007 local terms energy: -156.374903 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.849 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: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -568.591920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945788 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.071 local terms energy: -144.874693 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -581.013889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.013889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.415198 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.001 local terms energy: -157.376460 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -523.399705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.399705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.221981 (E_RNA) where: Base-Base interactions energy: -388.232 where: short stacking energy: -144.114 Base-Backbone interact. energy: 1.332 local terms energy: -137.321329 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -571.821639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.167674 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.123 local terms energy: -151.147440 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -518.567198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.567198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.115682 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -152.711 Base-Backbone interact. energy: 1.139 local terms energy: -119.260043 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -40.655 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -492.189971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.189971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.269446 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -137.656 Base-Backbone interact. energy: -0.085 local terms energy: -115.047450 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -461.017777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.017777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.638006 (E_RNA) where: Base-Base interactions energy: -339.642 where: short stacking energy: -125.480 Base-Backbone interact. energy: -0.155 local terms energy: -124.841087 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -606.000330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.000330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.142790 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.001 local terms energy: -166.528984 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -595.008163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.008163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348525 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.027 local terms energy: -164.985180 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -579.497758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018773 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.007 local terms energy: -158.429875 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -48.313 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -604.506238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.506238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.728886 (E_RNA) where: Base-Base interactions energy: -444.680 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.001 local terms energy: -160.048193 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -589.846323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.846323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.002302 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.034 local terms energy: -158.197338 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.548 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -519.317084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.317084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.622859 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -147.877 Base-Backbone interact. energy: -1.290 local terms energy: -132.811692 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -523.170232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.725712 (E_RNA) where: Base-Base interactions energy: -385.600 where: short stacking energy: -152.431 Base-Backbone interact. energy: -1.174 local terms energy: -136.951797 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -567.226921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.428771 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.282 local terms energy: -147.148340 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.264 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: 170 Temperature: 1.300000 Total energy: -499.966889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.966889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.787151 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -133.745 Base-Backbone interact. energy: 0.715 local terms energy: -127.161636 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -485.288972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.288972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.077475 (E_RNA) where: Base-Base interactions energy: -358.070 where: short stacking energy: -132.094 Base-Backbone interact. energy: 0.621 local terms energy: -130.628451 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 2.789 (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: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -613.270742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.270742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.481627 (E_RNA) where: Base-Base interactions energy: -445.692 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.491 local terms energy: -167.297989 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.628 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: 171 Temperature: 0.950000 Total energy: -594.614734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829140 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.002 local terms energy: -162.357186 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -587.047647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.231519 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.007 local terms energy: -155.597598 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.500 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -595.354727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.354727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510867 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.123 local terms energy: -157.734229 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -578.107455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.107455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439830 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.030 local terms energy: -159.450336 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.823 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -533.089986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.089986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.726282 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -142.896 Base-Backbone interact. energy: 3.344 local terms energy: -145.383221 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -36.801 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -515.720084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.720084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.395358 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -132.130 Base-Backbone interact. energy: 0.116 local terms energy: -143.154484 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.363 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -568.429325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615262 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.001 local terms energy: -148.011214 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.924 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -500.460035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.460035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.141977 (E_RNA) where: Base-Base interactions energy: -368.275 where: short stacking energy: -132.829 Base-Backbone interact. energy: 0.903 local terms energy: -135.838477 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -490.590423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.590423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.252578 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -133.362 Base-Backbone interact. energy: -0.215 local terms energy: -133.304361 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -596.501812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.501812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.608000 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.002 local terms energy: -155.025131 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -604.013800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.013800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.197861 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.001 local terms energy: -162.965199 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -51.799 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -586.402873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593714 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.005 local terms energy: -156.625040 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -594.003995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.167074 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.000 local terms energy: -160.743145 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -51.095 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -541.577269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.577269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.266858 (E_RNA) where: Base-Base interactions energy: -411.931 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.769 local terms energy: -130.566973 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -571.702169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.702169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.006535 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.001 local terms energy: -145.882651 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -573.328745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453963 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.051 local terms energy: -149.427957 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -507.663589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.663589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.123039 (E_RNA) where: Base-Base interactions energy: -378.030 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.883 local terms energy: -129.210043 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -40.340 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -490.102503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.102503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.078364 (E_RNA) where: Base-Base interactions energy: -360.323 where: short stacking energy: -135.975 Base-Backbone interact. energy: 0.368 local terms energy: -133.123484 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -490.122664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.122664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.720874 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -145.179 Base-Backbone interact. energy: 2.309 local terms energy: -113.598482 where: bonds (distance) C4'-P energy: -5.908 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.098273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.098273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.404156 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.004 local terms energy: -169.165722 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -598.423752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.423752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.947850 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -170.628 Base-Backbone interact. energy: 0.739 local terms energy: -159.820863 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -596.306248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453241 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.294 local terms energy: -156.994707 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -595.992744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158979 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.000 local terms energy: -166.726603 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -550.362524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.362524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.525978 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -149.466 Base-Backbone interact. energy: 1.741 local terms energy: -146.282441 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -38.338 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -579.117656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365982 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.586 local terms energy: -153.193243 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -570.459915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.459915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.247012 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.006 local terms energy: -148.187293 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -512.350861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.350861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.777528 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -139.482 Base-Backbone interact. energy: 2.208 local terms energy: -127.320980 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -34.921 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -516.508382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.508382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.942148 (E_RNA) where: Base-Base interactions energy: -390.340 where: short stacking energy: -141.039 Base-Backbone interact. energy: 0.938 local terms energy: -127.540992 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -478.498937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.498937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.090176 (E_RNA) where: Base-Base interactions energy: -358.717 where: short stacking energy: -130.187 Base-Backbone interact. energy: 2.942 local terms energy: -124.314501 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -610.744750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.744750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.104340 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.005 local terms energy: -172.651666 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -609.072738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.072738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.218464 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.005 local terms energy: -166.139487 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.210 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: 174 Temperature: 1.000000 Total energy: -601.486398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.486398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.870532 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.001 local terms energy: -164.736651 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -591.021601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.401132 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.001 local terms energy: -156.617797 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -581.713022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.713022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944383 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.001 local terms energy: -147.458874 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -535.527321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.088058 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -152.975 Base-Backbone interact. energy: -0.904 local terms energy: -136.917379 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -572.920703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897091 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.004 local terms energy: -147.485737 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -506.223527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.223527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.575451 (E_RNA) where: Base-Base interactions energy: -374.746 where: short stacking energy: -136.234 Base-Backbone interact. energy: 3.032 local terms energy: -135.860844 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -39.653 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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -497.281518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.281518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.229094 (E_RNA) where: Base-Base interactions energy: -376.203 where: short stacking energy: -135.756 Base-Backbone interact. energy: 0.199 local terms energy: -123.225744 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -483.964511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.964511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.302185 (E_RNA) where: Base-Base interactions energy: -354.543 where: short stacking energy: -133.106 Base-Backbone interact. energy: 0.570 local terms energy: -131.329734 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -604.916648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.916648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.058500 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.001 local terms energy: -164.694776 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -592.924814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660939 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.122 local terms energy: -166.811942 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -595.998917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.998917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166077 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.001 local terms energy: -158.390025 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -598.926212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.926212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313753 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.122 local terms energy: -163.074827 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -577.412441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.412441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602788 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.006 local terms energy: -147.482308 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -567.828187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.828187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.115995 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.249 local terms energy: -156.145849 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -522.072567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.072567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.519417 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -134.801 Base-Backbone interact. energy: 0.720 local terms energy: -137.438009 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -520.911220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.911220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.316974 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -147.389 Base-Backbone interact. energy: 0.393 local terms energy: -128.405796 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -39.365 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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -495.099928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.099928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.273421 (E_RNA) where: Base-Base interactions energy: -369.153 where: short stacking energy: -143.740 Base-Backbone interact. energy: 0.507 local terms energy: -130.627212 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -474.871444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.871444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.432527 (E_RNA) where: Base-Base interactions energy: -342.953 where: short stacking energy: -124.896 Base-Backbone interact. energy: 0.942 local terms energy: -134.421429 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -36.279 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: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -608.977635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.977635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.051114 (E_RNA) where: Base-Base interactions energy: -442.303 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.157 local terms energy: -166.591691 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -601.187908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.187908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.531414 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.000 local terms energy: -160.708228 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -601.695170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.695170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241479 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.002 local terms energy: -171.420167 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.659 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -597.208672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580588 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.044 local terms energy: -162.795027 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -581.150193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.150193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.517009 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.001 local terms energy: -158.763442 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.999 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -580.845992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.845992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.901034 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.010 local terms energy: -150.710231 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -512.973057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.973057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.827726 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.042 local terms energy: -146.370422 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.777 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -511.891721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.891721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.391930 (E_RNA) where: Base-Base interactions energy: -363.517 where: short stacking energy: -129.911 Base-Backbone interact. energy: 0.841 local terms energy: -149.715779 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -498.963980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.963980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.936121 (E_RNA) where: Base-Base interactions energy: -367.938 where: short stacking energy: -136.409 Base-Backbone interact. energy: 0.217 local terms energy: -132.215430 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -472.842066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.161577 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -125.974 Base-Backbone interact. energy: 0.517 local terms energy: -123.157640 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -604.216621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.216621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.527780 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -175.779 Base-Backbone interact. energy: -0.046 local terms energy: -161.720032 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -601.123640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519135 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.022 local terms energy: -171.255052 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -595.050870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.050870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488189 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.004 local terms energy: -157.554206 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.408 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -593.725591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.982627 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.033 local terms energy: -153.781252 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -50.663 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -586.393946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791702 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.004 local terms energy: -154.676467 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -585.902588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.902588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278388 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.002 local terms energy: -151.744687 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.376 (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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -514.204032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.204032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.498243 (E_RNA) where: Base-Base interactions energy: -381.179 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.043 local terms energy: -134.276019 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -508.323470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.323470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.280314 (E_RNA) where: Base-Base interactions energy: -384.728 where: short stacking energy: -145.713 Base-Backbone interact. energy: 3.134 local terms energy: -127.686773 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -511.121176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.121176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.480459 (E_RNA) where: Base-Base interactions energy: -375.535 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.251 local terms energy: -135.694079 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -468.657464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.657464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.352599 (E_RNA) where: Base-Base interactions energy: -352.865 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.142 local terms energy: -119.346101 where: bonds (distance) C4'-P energy: -6.631 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -594.047583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.047583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.584420 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.285 local terms energy: -155.357000 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -608.256403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.375539 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -173.763 Base-Backbone interact. energy: -0.174 local terms energy: -168.070351 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -594.718323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.940915 (E_RNA) where: Base-Base interactions energy: -443.628 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.244 local terms energy: -152.615833 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -587.047562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078572 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.000 local terms energy: -160.529382 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -577.430170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.430170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.761117 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.004 local terms energy: -152.982583 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -577.397873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010572 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -158.099496 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -515.505802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.505802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309531 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -128.402 Base-Backbone interact. energy: -1.136 local terms energy: -133.056502 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -508.400409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.400409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.505809 (E_RNA) where: Base-Base interactions energy: -384.292 where: short stacking energy: -141.564 Base-Backbone interact. energy: 0.824 local terms energy: -126.038150 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -489.713122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.713122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.149714 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -131.187 Base-Backbone interact. energy: 2.713 local terms energy: -115.055877 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -35.192 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -434.338659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.338659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.901331 (E_RNA) where: Base-Base interactions energy: -318.090 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.772 local terms energy: -127.063339 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -612.445298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.445298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.779011 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.001 local terms energy: -170.393479 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -600.336124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.561462 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.024 local terms energy: -159.325037 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.333 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -589.576806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.576806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746588 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.003 local terms energy: -161.510932 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -598.984271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247503 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.632 local terms energy: -167.115496 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.793 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -577.749567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.749567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.987782 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.010 local terms energy: -148.124470 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -585.020165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.258227 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.001 local terms energy: -153.119541 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.877 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -499.773386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.773386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.398659 (E_RNA) where: Base-Base interactions energy: -375.078 where: short stacking energy: -137.917 Base-Backbone interact. energy: 0.058 local terms energy: -126.378359 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 1.625 (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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -525.177264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.177264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.449083 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -148.739 Base-Backbone interact. energy: 0.248 local terms energy: -125.778507 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 1.272 (S_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: 179 Temperature: 1.300000 Total energy: -491.786601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.786601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.612667 (E_RNA) where: Base-Base interactions energy: -371.622 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.479 local terms energy: -122.511799 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -441.886799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.886799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.084766 (E_RNA) where: Base-Base interactions energy: -316.439 where: short stacking energy: -130.168 Base-Backbone interact. energy: -0.018 local terms energy: -131.627846 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -609.045995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235785 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -174.635 Base-Backbone interact. energy: -0.002 local terms energy: -166.863987 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -610.942087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.942087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.582699 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.007 local terms energy: -167.024794 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -50.454 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -591.472807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770717 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.041 local terms energy: -161.965163 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -593.579018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037060 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.001 local terms energy: -152.407533 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -51.784 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: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -581.613887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.613887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052599 (E_RNA) where: Base-Base interactions energy: -431.819 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.002 local terms energy: -151.393259 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -580.718602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189983 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.001 local terms energy: -150.772690 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -536.865742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.865742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405073 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.536 local terms energy: -133.319878 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -493.315527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.315527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.149005 (E_RNA) where: Base-Base interactions energy: -373.124 where: short stacking energy: -139.618 Base-Backbone interact. energy: 4.574 local terms energy: -125.599483 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -450.807253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.807253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.761944 (E_RNA) where: Base-Base interactions energy: -349.272 where: short stacking energy: -136.390 Base-Backbone interact. energy: 0.212 local terms energy: -109.701115 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 7.955 (S_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: 180 Temperature: 1.350000 Total energy: -466.575599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.575599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.524736 (E_RNA) where: Base-Base interactions energy: -340.189 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.314 local terms energy: -130.021595 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 3.949 (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: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -606.780414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.780414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887840 (E_RNA) where: Base-Base interactions energy: -447.189 where: short stacking energy: -173.461 Base-Backbone interact. energy: -0.011 local terms energy: -159.687186 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.729 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: 181 Temperature: 0.950000 Total energy: -601.719846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.719846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057647 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.001 local terms energy: -162.263721 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -597.659877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.941835 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.014 local terms energy: -162.676780 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -588.824823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.154222 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.003 local terms energy: -156.869083 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -585.251386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444148 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.156 local terms energy: -152.094013 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -534.573516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.573516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.701953 (E_RNA) where: Base-Base interactions energy: -394.214 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.677 local terms energy: -141.811573 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 2.128 (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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -567.712460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100914 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.281 local terms energy: -153.849506 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -503.200864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.200864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.666482 (E_RNA) where: Base-Base interactions energy: -385.283 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.021 local terms energy: -118.362534 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -462.068837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.068837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.554794 (E_RNA) where: Base-Base interactions energy: -342.030 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.036 local terms energy: -127.960540 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -484.766637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.766637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.187872 (E_RNA) where: Base-Base interactions energy: -366.733 where: short stacking energy: -134.555 Base-Backbone interact. energy: 3.648 local terms energy: -123.102726 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -606.781388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.781388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018942 (E_RNA) where: Base-Base interactions energy: -445.144 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.001 local terms energy: -161.873932 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -607.247795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.430063 (E_RNA) where: Base-Base interactions energy: -450.138 where: short stacking energy: -177.459 Base-Backbone interact. energy: -0.157 local terms energy: -157.135900 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.403 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -592.373120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.494667 (E_RNA) where: Base-Base interactions energy: -437.098 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.014 local terms energy: -157.540489 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -596.236742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.621532 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.001 local terms energy: -160.806183 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -51.491 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -587.013987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.117040 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.002 local terms energy: -156.309406 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -45.512 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -520.490825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.490825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663454 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -132.082 Base-Backbone interact. energy: 0.637 local terms energy: -140.976352 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -575.802705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379744 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.003 local terms energy: -152.764270 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -495.881304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.881304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828222 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.209 local terms energy: -117.637252 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 6.947 (S_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: 182 Temperature: 1.300000 Total energy: -469.731681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.731681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.168109 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -126.830 Base-Backbone interact. energy: 2.428 local terms energy: -119.745221 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -543.107244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.107244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.586177 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.242 local terms energy: -135.537156 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -606.650094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.650094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993016 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.000 local terms energy: -165.653687 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -589.312857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.312857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.591580 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.125 local terms energy: -159.024768 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -602.621981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.621981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.984967 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.001 local terms energy: -154.993428 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -585.033685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.033685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.357846 (E_RNA) where: Base-Base interactions energy: -434.703 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.000 local terms energy: -150.654442 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -575.371661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.371661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.758593 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.001 local terms energy: -155.897789 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.717 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -586.384522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620411 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.003 local terms energy: -156.053745 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -537.483972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.483972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.230238 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -151.713 Base-Backbone interact. energy: -1.016 local terms energy: -147.665634 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -500.344325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.344325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.425767 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -135.938 Base-Backbone interact. energy: -0.247 local terms energy: -129.383354 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -485.745272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.745272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.887574 (E_RNA) where: Base-Base interactions energy: -350.978 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.138 local terms energy: -138.772071 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -541.527520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.527520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.749663 (E_RNA) where: Base-Base interactions energy: -407.115 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.002 local terms energy: -134.632627 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -609.495846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.495846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.587069 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.000 local terms energy: -165.932825 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -603.071673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.071673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.117090 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.001 local terms energy: -159.720103 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -593.675674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.675674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.842705 (E_RNA) where: Base-Base interactions energy: -434.468 where: short stacking energy: -172.481 Base-Backbone interact. energy: 0.986 local terms energy: -160.359741 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.317 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -596.659106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.659106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.895137 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.000 local terms energy: -161.109015 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -587.111946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470560 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.000 local terms energy: -161.401009 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -572.317751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.317751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.854014 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.001 local terms energy: -145.605453 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.489 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -545.465301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.358280 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -155.386 Base-Backbone interact. energy: -1.109 local terms energy: -145.629467 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -41.532 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: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -489.949934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.949934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.555473 (E_RNA) where: Base-Base interactions energy: -361.384 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.333 local terms energy: -129.838484 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.606 (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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -559.730773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.730773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.013233 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.001 local terms energy: -144.742790 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -475.470120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.470120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.820435 (E_RNA) where: Base-Base interactions energy: -359.581 where: short stacking energy: -136.440 Base-Backbone interact. energy: 0.269 local terms energy: -119.508062 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -603.551453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.551453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.991177 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.239 local terms energy: -164.026041 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -602.611964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.883451 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.289 local terms energy: -169.715095 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -51.116 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -602.353269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724827 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.000 local terms energy: -159.781086 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -592.988764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.988764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.464172 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.001 local terms energy: -155.644255 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -580.884934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.396937 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.002 local terms energy: -152.202973 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -575.465120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.465120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729097 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.248 local terms energy: -153.477549 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -530.205334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.205334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.917252 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -144.005 Base-Backbone interact. energy: 1.055 local terms energy: -141.089868 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -549.392655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385655 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.787 local terms energy: -140.949245 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -485.986354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.986354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.871715 (E_RNA) where: Base-Base interactions energy: -349.659 where: short stacking energy: -129.027 Base-Backbone interact. energy: 1.365 local terms energy: -138.578036 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -36.016 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: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -487.867365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.867365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216060 (E_RNA) where: Base-Base interactions energy: -370.144 where: short stacking energy: -133.627 Base-Backbone interact. energy: 0.536 local terms energy: -122.608027 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -611.850929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.850929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969975 (E_RNA) where: Base-Base interactions energy: -442.723 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.122 local terms energy: -169.125011 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -603.799310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.799310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.990881 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.002 local terms energy: -169.496140 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.924 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: 186 Temperature: 1.000000 Total energy: -597.112597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498532 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.001 local terms energy: -163.993151 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -596.784256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847700 (E_RNA) where: Base-Base interactions energy: -444.262 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.123 local terms energy: -152.463001 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -581.052163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.260806 (E_RNA) where: Base-Base interactions energy: -426.781 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.035 local terms energy: -154.444889 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -46.321 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -575.861063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.061083 (E_RNA) where: Base-Base interactions energy: -429.100 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.413 local terms energy: -146.978786 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -572.859063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.463549 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.001 local terms energy: -152.304679 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -554.675578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.675578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.168058 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -158.373 Base-Backbone interact. energy: 3.242 local terms energy: -144.572398 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -493.746029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.746029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.510678 (E_RNA) where: Base-Base interactions energy: -362.084 where: short stacking energy: -128.784 Base-Backbone interact. energy: -0.027 local terms energy: -133.400201 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 1.765 (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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -490.545046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.335217 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -146.308 Base-Backbone interact. energy: 2.190 local terms energy: -122.209429 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -9.457 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.732 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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -613.675832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.675832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.958320 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.000 local terms energy: -172.008354 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -49.701 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -608.191797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.191797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.212723 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.001 local terms energy: -163.508515 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -601.298381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.298381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.486151 (E_RNA) where: Base-Base interactions energy: -438.285 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.001 local terms energy: -163.200024 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -50.472 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -592.264637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.589355 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.281 local terms energy: -155.095985 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.983 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -577.311511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.311511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.616368 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.066 local terms energy: -150.812269 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -45.967 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -574.036140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.489180 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.042 local terms energy: -142.987496 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -568.437242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646696 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.005 local terms energy: -147.804022 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -528.230034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.230034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.756373 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -148.330 Base-Backbone interact. energy: 0.375 local terms energy: -144.183478 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -496.274994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.274994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.650326 (E_RNA) where: Base-Base interactions energy: -365.560 where: short stacking energy: -137.546 Base-Backbone interact. energy: 2.326 local terms energy: -134.416442 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 1.375 (S_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: 187 Temperature: 1.350000 Total energy: -462.083399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.083399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.957351 (E_RNA) where: Base-Base interactions energy: -345.397 where: short stacking energy: -129.135 Base-Backbone interact. energy: -0.324 local terms energy: -119.235789 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -606.559365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.559365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792888 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.280 local terms energy: -164.533199 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.361739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.361739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471963 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.000 local terms energy: -157.956914 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -594.986930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.986930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.305120 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.002 local terms energy: -157.512805 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -595.505472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924575 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.002 local terms energy: -161.273247 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -575.143508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.143508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.212486 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -161.210 Base-Backbone interact. energy: 0.859 local terms energy: -151.805492 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -583.630513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759380 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.002 local terms energy: -160.954210 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -533.799512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.799512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.817459 (E_RNA) where: Base-Base interactions energy: -388.632 where: short stacking energy: -148.880 Base-Backbone interact. energy: 0.635 local terms energy: -146.819907 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -561.311625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.869401 (E_RNA) where: Base-Base interactions energy: -412.521 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.008 local terms energy: -149.838186 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -492.954627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.954627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.849625 (E_RNA) where: Base-Base interactions energy: -368.207 where: short stacking energy: -135.390 Base-Backbone interact. energy: -0.861 local terms energy: -124.781176 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -463.682694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.682694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.768567 (E_RNA) where: Base-Base interactions energy: -363.317 where: short stacking energy: -131.894 Base-Backbone interact. energy: 2.171 local terms energy: -103.623224 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -621.889964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.889964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.911959 (E_RNA) where: Base-Base interactions energy: -452.917 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.239 local terms energy: -168.756478 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -605.616508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.616508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.794555 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.331 local terms energy: -164.205520 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -601.018212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.018212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.193695 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.239 local terms energy: -157.963338 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -586.381125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.571514 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.001 local terms energy: -148.500709 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.649 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -584.522034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.522034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878936 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -163.377 Base-Backbone interact. energy: 0.837 local terms energy: -166.639317 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.489 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -534.921996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.921996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.302639 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -139.320 Base-Backbone interact. energy: -1.326 local terms energy: -145.790963 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -40.899 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: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -565.770423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.770423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088391 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.000 local terms energy: -156.761432 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -556.531401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788219 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -157.895 Base-Backbone interact. energy: 0.041 local terms energy: -148.762510 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -490.917797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.917797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.304004 (E_RNA) where: Base-Base interactions energy: -367.856 where: short stacking energy: -133.183 Base-Backbone interact. energy: -0.831 local terms energy: -123.616583 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -478.351773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.351773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.137837 (E_RNA) where: Base-Base interactions energy: -342.468 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.249 local terms energy: -137.420720 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 1.786 (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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -613.797762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.797762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.222070 (E_RNA) where: Base-Base interactions energy: -445.842 where: short stacking energy: -177.102 Base-Backbone interact. energy: -0.001 local terms energy: -168.379209 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -51.717 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -600.489498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.597680 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.001 local terms energy: -157.081053 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -588.005789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.005789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237252 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.001 local terms energy: -146.755118 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.453 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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -587.919706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.919706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948629 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.001 local terms energy: -149.773570 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.803 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -585.690765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.690765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137797 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.005 local terms energy: -155.843613 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -542.292552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.292552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.487175 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -150.366 Base-Backbone interact. energy: 5.203 local terms energy: -147.168691 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -552.036108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.036108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.614339 (E_RNA) where: Base-Base interactions energy: -405.924 where: short stacking energy: -158.120 Base-Backbone interact. energy: 0.186 local terms energy: -146.876649 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -45.817 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: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -566.644976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.644976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.844507 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.002 local terms energy: -132.388882 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -484.667925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.667925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.644289 (E_RNA) where: Base-Base interactions energy: -366.825 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.597 local terms energy: -118.222504 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -488.135803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.135803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.434220 (E_RNA) where: Base-Base interactions energy: -367.259 where: short stacking energy: -132.688 Base-Backbone interact. energy: -0.607 local terms energy: -124.568636 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -607.693204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.693204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.921153 (E_RNA) where: Base-Base interactions energy: -446.495 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.013 local terms energy: -161.412802 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.833 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: 191 Temperature: 0.950000 Total energy: -597.380796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550327 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.001 local terms energy: -162.419609 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.160 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -597.343983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544109 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.004 local terms energy: -152.896504 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -592.072783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500118 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.122 local terms energy: -163.013762 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -587.781498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.530633 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.000 local terms energy: -153.103976 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -569.160984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.160984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.380908 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.004 local terms energy: -145.576319 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -526.595679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.595679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828583 (E_RNA) where: Base-Base interactions energy: -386.745 where: short stacking energy: -141.016 Base-Backbone interact. energy: 0.283 local terms energy: -140.365684 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -496.278070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.278070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.703538 (E_RNA) where: Base-Base interactions energy: -372.305 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.259 local terms energy: -124.140170 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -560.468350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.468350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951001 (E_RNA) where: Base-Base interactions energy: -418.103 where: short stacking energy: -159.133 Base-Backbone interact. energy: 0.330 local terms energy: -143.177792 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -488.175165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.175165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.622560 (E_RNA) where: Base-Base interactions energy: -366.776 where: short stacking energy: -136.959 Base-Backbone interact. energy: 4.085 local terms energy: -129.931774 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 4.447 (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: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.993986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.993986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.215135 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.074 local terms energy: -173.929443 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -604.942800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.988998 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.020 local terms energy: -169.402304 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -597.039492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.039492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.239437 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.333 local terms energy: -163.199788 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -48.962 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -592.035039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.035039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108965 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.279 local terms energy: -162.622156 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -579.773751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.773751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217976 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.004 local terms energy: -145.255215 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -578.379448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.379448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604369 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.005 local terms energy: -152.087057 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -515.026148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.026148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.810723 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.619 local terms energy: -125.565339 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -38.910 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -506.805156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.805156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.288241 (E_RNA) where: Base-Base interactions energy: -368.148 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.430 local terms energy: -140.394094 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -554.081571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701843 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -152.701 Base-Backbone interact. energy: -0.304 local terms energy: -148.887858 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -47.118 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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -475.748478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.748478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.449162 (E_RNA) where: Base-Base interactions energy: -358.611 where: short stacking energy: -130.197 Base-Backbone interact. energy: 1.601 local terms energy: -124.439625 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -611.057007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.057007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.233057 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.000 local terms energy: -164.518089 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -603.934399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.934399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.029801 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.002 local terms energy: -163.765632 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -593.233320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678501 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.002 local terms energy: -155.535039 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.014 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: 193 Temperature: 1.050000 Total energy: -593.049004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.049004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126460 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.043 local terms energy: -153.516667 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -580.893619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.065271 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.123 local terms energy: -155.095103 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -523.919120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.919120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.463004 (E_RNA) where: Base-Base interactions energy: -390.748 where: short stacking energy: -146.016 Base-Backbone interact. energy: 2.340 local terms energy: -136.054847 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -38.548 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -585.612634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.612634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864980 (E_RNA) where: Base-Base interactions energy: -422.108 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.027 local terms energy: -163.729943 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.290 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: 193 Temperature: 1.250000 Total energy: -566.234182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.234182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.346273 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.004 local terms energy: -151.487543 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -511.269322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.269322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.783498 (E_RNA) where: Base-Base interactions energy: -377.601 where: short stacking energy: -138.775 Base-Backbone interact. energy: 1.008 local terms energy: -137.189871 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -485.116157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.116157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.237374 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -133.095 Base-Backbone interact. energy: 0.587 local terms energy: -125.599224 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 2.121 (S_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: 194 Temperature: 0.900000 Total energy: -600.837494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043466 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.124 local terms energy: -159.897117 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.177 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.273361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.387563 (E_RNA) where: Base-Base interactions energy: -432.547 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.000 local terms energy: -165.077744 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -581.975875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.975875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296412 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.001 local terms energy: -154.685860 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -595.593388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.593388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.718159 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.001 local terms energy: -161.892485 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -584.321535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538409 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.124 local terms energy: -159.715582 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -52.334 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -532.335885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.335885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.815537 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -139.660 Base-Backbone interact. energy: 1.265 local terms energy: -138.257862 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -554.323295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.323295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278404 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.002 local terms energy: -132.389659 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -563.733350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421696 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.238 local terms energy: -131.756253 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -508.136781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.136781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.763360 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -141.887 Base-Backbone interact. energy: 0.123 local terms energy: -125.181871 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -503.810648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.810648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.956496 (E_RNA) where: Base-Base interactions energy: -371.381 where: short stacking energy: -134.462 Base-Backbone interact. energy: 1.859 local terms energy: -135.434152 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -40.664 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: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -602.733401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.733401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.939295 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.009 local terms energy: -164.544905 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.493 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -612.834919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.834919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.958811 (E_RNA) where: Base-Base interactions energy: -451.353 where: short stacking energy: -175.995 Base-Backbone interact. energy: -0.575 local terms energy: -161.030999 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.675 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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -591.984342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156408 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.280 local terms energy: -159.003670 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.220 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -598.199386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679333 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.001 local terms energy: -170.378601 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -576.649259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.947894 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.591 local terms energy: -149.812599 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -571.968474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.968474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173472 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.042 local terms energy: -148.322764 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -46.238 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -507.654214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.654214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.670053 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.356 local terms energy: -133.630890 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 3.016 (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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -511.387591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.387591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.184472 (E_RNA) where: Base-Base interactions energy: -383.829 where: short stacking energy: -140.872 Base-Backbone interact. energy: 0.432 local terms energy: -128.787797 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -550.335338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105930 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.587 local terms energy: -135.809425 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -48.286 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -488.629760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.629760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.537644 (E_RNA) where: Base-Base interactions energy: -359.795 where: short stacking energy: -133.620 Base-Backbone interact. energy: 1.748 local terms energy: -132.491347 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -620.196504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.196504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.246939 (E_RNA) where: Base-Base interactions energy: -448.700 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.002 local terms energy: -171.545485 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -596.507675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.628599 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.427 local terms energy: -157.856116 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -607.768260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.768260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.105196 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.001 local terms energy: -164.370955 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.017 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -582.455426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.455426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866123 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.001 local terms energy: -150.336514 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.156 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -581.751896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.020754 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.587 local terms energy: -146.065867 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -562.624123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.005070 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.001 local terms energy: -140.719765 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -522.699256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.376371 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -150.350 Base-Backbone interact. energy: 1.461 local terms energy: -128.240630 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -37.198 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: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -495.580773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.580773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.332332 (E_RNA) where: Base-Base interactions energy: -367.859 where: short stacking energy: -137.885 Base-Backbone interact. energy: 6.414 local terms energy: -135.886603 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -565.712076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.712076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755825 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.034 local terms energy: -143.559484 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -488.260224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.260224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.009989 (E_RNA) where: Base-Base interactions energy: -371.733 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.658 local terms energy: -117.619620 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -614.545187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.545187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.658389 (E_RNA) where: Base-Base interactions energy: -450.593 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.001 local terms energy: -165.203944 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -603.278735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.278735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432317 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.122 local terms energy: -162.907720 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -587.615984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292796 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.006 local terms energy: -162.699367 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.428 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -594.275005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540228 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.018 local terms energy: -154.032483 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -575.929268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338142 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.002 local terms energy: -151.162421 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -571.244297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.244297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.472469 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.001 local terms energy: -151.316120 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -514.793675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.793675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.495755 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -141.270 Base-Backbone interact. energy: 1.017 local terms energy: -126.737488 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -571.567933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.567933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847099 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.077 local terms energy: -149.744291 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -488.727660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.727660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.172120 (E_RNA) where: Base-Base interactions energy: -365.412 where: short stacking energy: -137.444 Base-Backbone interact. energy: 1.078 local terms energy: -127.838577 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 3.444 (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: 197 Temperature: 1.350000 Total energy: -466.521496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.521496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.722138 (E_RNA) where: Base-Base interactions energy: -344.454 where: short stacking energy: -124.055 Base-Backbone interact. energy: 1.954 local terms energy: -125.221726 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -38.387 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -617.985060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.985060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.058413 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.004 local terms energy: -173.230791 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -599.744547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.744547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044910 (E_RNA) where: Base-Base interactions energy: -435.769 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.003 local terms energy: -164.293982 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -593.428494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.428494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.603399 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.166 local terms energy: -161.199374 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -51.183 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: 198 Temperature: 1.050000 Total energy: -577.142882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559970 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.002 local terms energy: -152.486978 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -576.712843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.712843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094485 (E_RNA) where: Base-Base interactions energy: -425.216 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.043 local terms energy: -151.835914 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.394 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: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -569.934104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119199 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.003 local terms energy: -147.788664 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -580.414439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631988 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.002 local terms energy: -152.554639 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -521.579616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.579616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.131066 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.601 local terms energy: -125.200666 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -498.014499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.014499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.884888 (E_RNA) where: Base-Base interactions energy: -378.570 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.056 local terms energy: -120.258990 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -471.635379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.635379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.043404 (E_RNA) where: Base-Base interactions energy: -351.007 where: short stacking energy: -123.038 Base-Backbone interact. energy: -0.062 local terms energy: -125.974235 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -611.602560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.602560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.732078 (E_RNA) where: Base-Base interactions energy: -443.449 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.238 local terms energy: -168.044826 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -603.974316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.168376 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -172.297 Base-Backbone interact. energy: 0.357 local terms energy: -162.189773 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -597.229256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735990 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.001 local terms energy: -164.872733 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -50.973 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -584.108936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432475 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.165 local terms energy: -165.751108 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -580.794029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.794029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414624 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.000 local terms energy: -164.150289 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -578.560277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.560277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868688 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.242 local terms energy: -146.040794 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -563.184486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.184486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.609550 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.001 local terms energy: -138.071706 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -493.120596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.120596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.591328 (E_RNA) where: Base-Base interactions energy: -360.571 where: short stacking energy: -134.134 Base-Backbone interact. energy: 0.243 local terms energy: -134.262754 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -517.930256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.930256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.719715 (E_RNA) where: Base-Base interactions energy: -396.354 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.644 local terms energy: -121.721441 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -477.206223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.206223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.008415 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.404 local terms energy: -123.535817 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -616.743658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.743658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.966841 (E_RNA) where: Base-Base interactions energy: -447.948 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.001 local terms energy: -169.018147 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -51.781 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -609.182390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.182390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.257747 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.402 local terms energy: -171.523307 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -589.129428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444210 (E_RNA) where: Base-Base interactions energy: -431.269 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.000 local terms energy: -158.681785 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -586.614182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.614182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895942 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.001 local terms energy: -155.251280 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.351 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -581.882736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.099704 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.449 local terms energy: -148.962634 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -577.181568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.181568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266157 (E_RNA) where: Base-Base interactions energy: -426.022 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.124 local terms energy: -151.769890 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -574.881485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.881485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092454 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.002 local terms energy: -151.424928 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -50.228 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -490.293424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.293424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494793 (E_RNA) where: Base-Base interactions energy: -368.509 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.313 local terms energy: -124.672988 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 3.201 (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: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -504.795398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.795398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072981 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -139.235 Base-Backbone interact. energy: -1.113 local terms energy: -132.037798 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -489.650607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.650607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.851643 (E_RNA) where: Base-Base interactions energy: -359.135 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.962 local terms energy: -133.755005 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 4.201 (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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -603.579004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.579004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051554 (E_RNA) where: Base-Base interactions energy: -438.411 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.009 local terms energy: -165.631562 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.715 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -594.970323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.423082 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.000 local terms energy: -165.405113 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -600.643789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003508 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.001 local terms energy: -169.753057 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -593.706149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.706149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236042 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.001 local terms energy: -163.305797 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -586.847241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074410 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.001 local terms energy: -161.486160 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -581.235610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642504 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.001 local terms energy: -155.739908 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.656 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -559.354815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.762651 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.002 local terms energy: -148.202466 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.985 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: 201 Temperature: 1.250000 Total energy: -512.616064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.616064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888241 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -139.976 Base-Backbone interact. energy: 3.135 local terms energy: -136.948153 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 4.272 (S_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: 201 Temperature: 1.300000 Total energy: -495.515279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.515279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.287146 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -143.628 Base-Backbone interact. energy: 3.817 local terms energy: -120.401867 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -478.807196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.807196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.709451 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -139.807 Base-Backbone interact. energy: 3.711 local terms energy: -121.875394 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -610.197864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.354009 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.002 local terms energy: -169.705779 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -599.354449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740416 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -167.304 Base-Backbone interact. energy: 0.011 local terms energy: -165.267594 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -604.833772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.833772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.115093 (E_RNA) where: Base-Base interactions energy: -439.782 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.009 local terms energy: -165.323727 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -587.467859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.467859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560557 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.001 local terms energy: -149.539016 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -576.969005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.174588 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.596 local terms energy: -151.366772 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -581.523891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883809 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.002 local terms energy: -153.325206 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -552.996149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.656421 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.003 local terms energy: -134.915261 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -504.770357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.770357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.429117 (E_RNA) where: Base-Base interactions energy: -374.868 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.181 local terms energy: -132.380555 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -37.878 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: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -509.091075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.091075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.470399 (E_RNA) where: Base-Base interactions energy: -379.552 where: short stacking energy: -140.218 Base-Backbone interact. energy: 0.172 local terms energy: -130.090060 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -479.088104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.088104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.940439 (E_RNA) where: Base-Base interactions energy: -356.464 where: short stacking energy: -132.540 Base-Backbone interact. energy: 0.188 local terms energy: -125.664540 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.306993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.306993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485690 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.002 local terms energy: -170.553751 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -51.375 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -607.292815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423936 (E_RNA) where: Base-Base interactions energy: -442.552 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.243 local terms energy: -165.810833 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -599.511794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.511794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814083 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.000 local terms energy: -169.966160 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -587.909476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.284854 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.002 local terms energy: -155.856559 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -582.772329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037506 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.014 local terms energy: -158.624493 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -576.316179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.316179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.526748 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.241 local terms energy: -153.243639 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -50.798 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -555.312836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.312836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.698585 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.043 local terms energy: -138.331460 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -503.669412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.669412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437450 (E_RNA) where: Base-Base interactions energy: -384.377 where: short stacking energy: -138.539 Base-Backbone interact. energy: 0.859 local terms energy: -121.056868 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -504.815581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.815581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.886211 (E_RNA) where: Base-Base interactions energy: -374.307 where: short stacking energy: -150.344 Base-Backbone interact. energy: 1.716 local terms energy: -133.295220 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.071 (S_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: 203 Temperature: 1.350000 Total energy: -465.557161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.557161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.254368 (E_RNA) where: Base-Base interactions energy: -357.906 where: short stacking energy: -135.317 Base-Backbone interact. energy: 2.837 local terms energy: -113.185739 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 2.697 (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: 204 Temperature: 0.900000 Total energy: -607.007875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.007875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.178292 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.001 local terms energy: -165.848011 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -600.669387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.669387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848688 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.212 local terms energy: -166.857210 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -593.395876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.395876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514747 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.001 local terms energy: -159.118912 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -595.601516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.601516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.826307 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.004 local terms energy: -156.460603 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.437 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -587.504390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853950 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.289 local terms energy: -159.443340 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -576.291756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.291756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.728415 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.002 local terms energy: -154.034715 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -565.043518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.626385 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.001 local terms energy: -148.281125 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -494.402929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.402929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.247122 (E_RNA) where: Base-Base interactions energy: -364.609 where: short stacking energy: -128.574 Base-Backbone interact. energy: -0.015 local terms energy: -130.623267 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -495.551530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.551530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.104344 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.252 local terms energy: -141.457845 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -477.384370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.384370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.216810 (E_RNA) where: Base-Base interactions energy: -352.134 where: short stacking energy: -124.805 Base-Backbone interact. energy: 0.117 local terms energy: -126.199566 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -612.218896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.218896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.309530 (E_RNA) where: Base-Base interactions energy: -443.370 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.001 local terms energy: -168.939048 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.578 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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -605.403830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535441 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.012 local terms energy: -168.628038 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.883 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: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.824466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.824466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.171772 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.281 local terms energy: -156.015956 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -586.087653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289518 (E_RNA) where: Base-Base interactions energy: -439.850 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.005 local terms energy: -146.435332 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -577.911221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.911221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071826 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.042 local terms energy: -145.826361 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -583.087279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.536278 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.446 local terms energy: -157.460583 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -563.237104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.237104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.539653 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.001 local terms energy: -150.749783 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -495.735562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.735562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.474713 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -135.601 Base-Backbone interact. energy: 0.527 local terms energy: -133.668608 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -498.628354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.628354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.181746 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -142.319 Base-Backbone interact. energy: 2.490 local terms energy: -120.284205 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -485.715619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.715619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.183221 (E_RNA) where: Base-Base interactions energy: -359.816 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.842 local terms energy: -126.525562 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -38.716 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -602.439189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.439189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725265 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.015 local terms energy: -165.184650 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -602.515413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.515413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.795132 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.001 local terms energy: -162.973475 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -596.839880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.151852 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.002 local terms energy: -166.338255 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -592.201694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.301884 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.003 local terms energy: -159.502679 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.808 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: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -583.749789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074352 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -169.528 Base-Backbone interact. energy: 0.015 local terms energy: -156.572067 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -567.772417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.151790 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.416 local terms energy: -149.968201 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -549.312840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.312840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833584 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.218 local terms energy: -139.349496 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -499.838397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.838397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.489993 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -135.594 Base-Backbone interact. energy: -0.172 local terms energy: -137.096756 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -499.166202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.166202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.104062 (E_RNA) where: Base-Base interactions energy: -365.360 where: short stacking energy: -137.657 Base-Backbone interact. energy: 2.447 local terms energy: -139.190845 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -496.579147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.579147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.960706 (E_RNA) where: Base-Base interactions energy: -379.642 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.110 local terms energy: -118.209323 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -613.219481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.219481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.368745 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.280 local terms energy: -174.236391 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -599.948941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.064891 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.004 local terms energy: -156.111398 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -603.937428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.937428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.119269 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.001 local terms energy: -161.675175 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -590.341504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.478964 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.000 local terms energy: -150.792701 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -582.603895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.603895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.868819 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.003 local terms energy: -155.563309 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -559.953190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.953190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.379460 (E_RNA) where: Base-Base interactions energy: -404.506 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.212 local terms energy: -157.704335 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -553.965254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.965254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407069 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.001 local terms energy: -148.441242 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -501.331998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.331998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.659037 (E_RNA) where: Base-Base interactions energy: -363.044 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.216 local terms energy: -139.398686 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 1.327 (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: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -478.460168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.460168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.169478 (E_RNA) where: Base-Base interactions energy: -346.233 where: short stacking energy: -132.288 Base-Backbone interact. energy: 1.332 local terms energy: -138.550012 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -497.125299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.125299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.820868 (E_RNA) where: Base-Base interactions energy: -374.040 where: short stacking energy: -134.821 Base-Backbone interact. energy: 0.728 local terms energy: -124.509332 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -38.176 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -608.835629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.835629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.221812 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.000 local terms energy: -167.868477 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.341 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: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.527166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.704949 (E_RNA) where: Base-Base interactions energy: -447.526 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.290 local terms energy: -153.889775 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -600.334715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.334715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.821013 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.000 local terms energy: -161.477216 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.549 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -579.764535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233413 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.002 local terms energy: -150.612837 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -581.459567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823505 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.002 local terms energy: -152.011116 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.579 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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -568.360918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553452 (E_RNA) where: Base-Base interactions energy: -417.288 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.004 local terms energy: -151.291089 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -558.326954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.326954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.663574 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.042 local terms energy: -143.521041 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -497.296191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.296191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.042730 (E_RNA) where: Base-Base interactions energy: -366.684 where: short stacking energy: -138.831 Base-Backbone interact. energy: 2.129 local terms energy: -135.487915 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -479.144222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.144222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.728861 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -134.986 Base-Backbone interact. energy: 3.672 local terms energy: -111.151906 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -490.257249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.257249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.714218 (E_RNA) where: Base-Base interactions energy: -368.804 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.147 local terms energy: -123.160373 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -611.789616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.789616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.161358 (E_RNA) where: Base-Base interactions energy: -448.316 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.203 local terms energy: -163.643013 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -608.784784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.784784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.011057 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.001 local terms energy: -171.348822 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -598.732597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842799 (E_RNA) where: Base-Base interactions energy: -440.273 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.014 local terms energy: -158.556004 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.789 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -587.371830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708625 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.012 local terms energy: -153.190186 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.441 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -591.199115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.199115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.523200 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -163.841 Base-Backbone interact. energy: 0.025 local terms energy: -157.959604 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.850 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: 209 Temperature: 1.150000 Total energy: -571.872519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056443 (E_RNA) where: Base-Base interactions energy: -428.845 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.004 local terms energy: -143.206797 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -565.920876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113587 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.002 local terms energy: -155.549313 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -510.196312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.196312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.872682 (E_RNA) where: Base-Base interactions energy: -383.135 where: short stacking energy: -142.315 Base-Backbone interact. energy: 0.740 local terms energy: -130.478087 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -497.097783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.097783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.890132 (E_RNA) where: Base-Base interactions energy: -380.887 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.219 local terms energy: -116.783758 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -488.916845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.916845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.147765 (E_RNA) where: Base-Base interactions energy: -361.396 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.406 local terms energy: -129.896752 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -605.953847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063297 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.042 local terms energy: -166.082344 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -601.006945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358074 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.003 local terms energy: -160.624953 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.843 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: 210 Temperature: 1.000000 Total energy: -598.996084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.996084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.186985 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.004 local terms energy: -163.683470 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -590.526797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.526797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782847 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.005 local terms energy: -164.026269 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -579.561134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.561134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980122 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.003 local terms energy: -160.362782 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -581.977723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.181755 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.001 local terms energy: -157.790449 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -564.798866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041559 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.001 local terms energy: -150.995122 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.927 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: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -502.706039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.706039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.901535 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -141.668 Base-Backbone interact. energy: 1.241 local terms energy: -134.669434 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 2.195 (S_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: 210 Temperature: 1.300000 Total energy: -487.876358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.876358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029411 (E_RNA) where: Base-Base interactions energy: -374.133 where: short stacking energy: -139.472 Base-Backbone interact. energy: 0.965 local terms energy: -115.861434 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -37.238 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -509.451750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.451750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.458267 (E_RNA) where: Base-Base interactions energy: -369.812 where: short stacking energy: -140.683 Base-Backbone interact. energy: 0.370 local terms energy: -142.016656 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -610.488395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.488395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.626576 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.143 local terms energy: -165.998484 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -612.602894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.602894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.891547 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -175.928 Base-Backbone interact. energy: -0.042 local terms energy: -170.106547 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -600.637026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.637026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736817 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.001 local terms energy: -162.135951 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.665 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: 211 Temperature: 1.050000 Total energy: -589.301409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.301409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610141 (E_RNA) where: Base-Base interactions energy: -432.819 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.003 local terms energy: -156.788315 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.706 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -576.735074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.735074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115828 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.005 local terms energy: -151.845277 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -588.415184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842339 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.003 local terms energy: -164.242226 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.092 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -566.500463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.500463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.910078 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.004 local terms energy: -145.537387 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.933 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: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -511.895729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.895729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.139786 (E_RNA) where: Base-Base interactions energy: -378.231 where: short stacking energy: -135.957 Base-Backbone interact. energy: -0.268 local terms energy: -136.641072 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -37.833 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: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -491.283034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.283034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.797236 (E_RNA) where: Base-Base interactions energy: -382.474 where: short stacking energy: -138.233 Base-Backbone interact. energy: 0.111 local terms energy: -109.434015 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -38.119 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -480.988804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.988804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.491436 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.831 local terms energy: -122.419464 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -613.981323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.981323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.278074 (E_RNA) where: Base-Base interactions energy: -447.373 where: short stacking energy: -175.138 Base-Backbone interact. energy: -0.004 local terms energy: -166.900937 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -604.354392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.354392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.631817 (E_RNA) where: Base-Base interactions energy: -447.664 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.001 local terms energy: -156.966908 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -595.873512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090559 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.008 local terms energy: -163.142393 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -586.373885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606231 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.002 local terms energy: -155.932678 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -50.030 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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -588.816182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.121938 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.004 local terms energy: -155.866671 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -571.457185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.457185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.085671 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.002 local terms energy: -150.296033 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -520.230281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.230281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.650051 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -132.773 Base-Backbone interact. energy: 2.997 local terms energy: -142.333254 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -39.659 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -565.479089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.900538 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.319 local terms energy: -151.466786 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -497.578739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.578739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.155461 (E_RNA) where: Base-Base interactions energy: -385.510 where: short stacking energy: -142.800 Base-Backbone interact. energy: 1.752 local terms energy: -114.396891 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -493.731813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.731813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.938721 (E_RNA) where: Base-Base interactions energy: -363.921 where: short stacking energy: -134.357 Base-Backbone interact. energy: 3.299 local terms energy: -134.316710 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -605.110594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.110594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.403616 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.001 local terms energy: -161.742007 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -602.299601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.299601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.730039 (E_RNA) where: Base-Base interactions energy: -444.636 where: short stacking energy: -176.374 Base-Backbone interact. energy: -0.001 local terms energy: -158.093701 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -594.858753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.858753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.530286 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.396 local terms energy: -157.639246 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -52.529 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -586.024629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.319296 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.003 local terms energy: -156.762316 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -586.979296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349859 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.632 local terms energy: -155.773581 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -49.882 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -578.228188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428554 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.001 local terms energy: -150.874274 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -505.744968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.744968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990538 (E_RNA) where: Base-Base interactions energy: -386.289 where: short stacking energy: -139.445 Base-Backbone interact. energy: -0.104 local terms energy: -120.598045 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -560.163576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484594 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.000 local terms energy: -145.738691 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -494.022727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.022727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.230180 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -140.323 Base-Backbone interact. energy: 1.008 local terms energy: -127.817764 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -486.279439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.279439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106696 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.668 local terms energy: -106.323219 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.076562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.076562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.245224 (E_RNA) where: Base-Base interactions energy: -446.281 where: short stacking energy: -173.557 Base-Backbone interact. energy: 0.437 local terms energy: -161.401018 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -600.040912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.040912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.244556 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.289 local terms energy: -156.196364 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.140 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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -605.649977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.649977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.846652 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.002 local terms energy: -162.511654 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.736 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -586.734802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080371 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.002 local terms energy: -152.807943 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -574.759790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.185861 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.001 local terms energy: -151.542118 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -580.758789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.758789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.971929 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.001 local terms energy: -153.954497 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -571.033001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.033001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419483 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.002 local terms energy: -147.386667 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -507.993311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.993311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.032039 (E_RNA) where: Base-Base interactions energy: -379.059 where: short stacking energy: -138.496 Base-Backbone interact. energy: -0.720 local terms energy: -129.252374 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -510.432662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.591043 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -145.628 Base-Backbone interact. energy: 2.650 local terms energy: -122.624699 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -488.456327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.456327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.477401 (E_RNA) where: Base-Base interactions energy: -361.578 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.521 local terms energy: -131.378824 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 5.021 (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: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -603.949665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.949665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054925 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.001 local terms energy: -164.380358 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -599.333558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360251 (E_RNA) where: Base-Base interactions energy: -444.711 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.002 local terms energy: -154.647225 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -592.707685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.707685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284261 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.579 local terms energy: -154.737850 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -49.332 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -583.645491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.645491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676550 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.001 local terms energy: -143.635647 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -586.285795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655774 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.001 local terms energy: -155.623594 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -47.164 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -582.140746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.395963 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.006 local terms energy: -151.888722 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -48.728 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: 215 Temperature: 1.200000 Total energy: -587.719857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.719857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838087 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.001 local terms energy: -159.874199 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -518.328688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.328688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.018685 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -152.653 Base-Backbone interact. energy: 1.280 local terms energy: -124.298477 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -37.673 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -493.171042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.171042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.990948 (E_RNA) where: Base-Base interactions energy: -368.226 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.398 local terms energy: -130.366222 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 5.820 (S_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: 215 Temperature: 1.350000 Total energy: -466.572493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.572493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.965103 (E_RNA) where: Base-Base interactions energy: -345.899 where: short stacking energy: -131.216 Base-Backbone interact. energy: -0.639 local terms energy: -122.426750 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -606.753127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.753127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.956950 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.001 local terms energy: -163.560170 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.465 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -600.648996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.799619 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.010 local terms energy: -164.466447 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.231 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -588.113583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.113583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371787 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -151.242874 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.810 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -587.879862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015445 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.001 local terms energy: -159.192610 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -582.716129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.716129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194550 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.016 local terms energy: -157.255328 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -47.077 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: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -571.764353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.764353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.199004 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.214 local terms energy: -150.121180 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.495 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -569.714831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.714831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280709 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.158 local terms energy: -154.782000 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -47.130 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: 216 Temperature: 1.250000 Total energy: -525.623955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.623955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.286840 (E_RNA) where: Base-Base interactions energy: -385.997 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.901 local terms energy: -139.388638 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -486.232229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.232229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.740007 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -131.984 Base-Backbone interact. energy: 0.151 local terms energy: -125.871498 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -37.193 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: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -481.493114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.493114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.700651 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -137.713 Base-Backbone interact. energy: -1.036 local terms energy: -115.973393 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 3.208 (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: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -607.253308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.253308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.580564 (E_RNA) where: Base-Base interactions energy: -455.221 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.001 local terms energy: -153.051828 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -598.098549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.098549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320838 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.012 local terms energy: -155.282709 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.648 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -593.803828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882883 (E_RNA) where: Base-Base interactions energy: -445.014 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.001 local terms energy: -148.867918 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -588.791147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.791147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922891 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.003 local terms energy: -159.280567 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -586.260920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.415935 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.006 local terms energy: -160.178655 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -52.761 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -570.006290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.006290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.370901 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.156 local terms energy: -149.122192 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -555.492993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.778942 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.009 local terms energy: -132.864313 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -500.832217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.392543 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -143.078 Base-Backbone interact. energy: 3.907 local terms energy: -126.866818 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -40.064 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -484.983654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.983654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.758285 (E_RNA) where: Base-Base interactions energy: -366.604 where: short stacking energy: -138.252 Base-Backbone interact. energy: 0.830 local terms energy: -125.984236 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -491.873632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.873632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.526067 (E_RNA) where: Base-Base interactions energy: -363.020 where: short stacking energy: -131.130 Base-Backbone interact. energy: 0.882 local terms energy: -131.387733 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -35.972 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: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -612.098256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.098256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.334274 (E_RNA) where: Base-Base interactions energy: -445.708 where: short stacking energy: -179.051 Base-Backbone interact. energy: -0.831 local terms energy: -165.795098 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.836 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -604.094655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.094655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.157515 (E_RNA) where: Base-Base interactions energy: -442.573 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.000 local terms energy: -161.584060 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -601.486095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.486095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.650297 (E_RNA) where: Base-Base interactions energy: -439.004 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.213 local terms energy: -162.475273 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -582.575450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854784 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.002 local terms energy: -154.470876 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -581.523850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678761 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -164.819 Base-Backbone interact. energy: 0.068 local terms energy: -161.769239 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -585.855382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.855382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088668 (E_RNA) where: Base-Base interactions energy: -431.570 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.004 local terms energy: -154.515346 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -553.867795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.867795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.231412 (E_RNA) where: Base-Base interactions energy: -412.882 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.001 local terms energy: -141.348494 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -498.235811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.235811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.163006 (E_RNA) where: Base-Base interactions energy: -375.732 where: short stacking energy: -137.646 Base-Backbone interact. energy: 1.255 local terms energy: -124.686007 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -484.526839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.526839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.425360 (E_RNA) where: Base-Base interactions energy: -360.605 where: short stacking energy: -134.685 Base-Backbone interact. energy: 4.938 local terms energy: -129.758745 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -500.833441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.833441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.913020 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -135.919 Base-Backbone interact. energy: 0.628 local terms energy: -129.450594 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -609.388953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.388953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.837286 (E_RNA) where: Base-Base interactions energy: -437.090 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.212 local terms energy: -172.535274 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.593 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: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -610.754585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.896598 (E_RNA) where: Base-Base interactions energy: -449.201 where: short stacking energy: -175.958 Base-Backbone interact. energy: -0.124 local terms energy: -161.571686 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -599.914903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.304552 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.001 local terms energy: -169.177289 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -593.651912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852113 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.007 local terms energy: -158.632731 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -52.544 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -575.604385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.604385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011975 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.013 local terms energy: -154.465707 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -586.604730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.604730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.883828 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.041 local terms energy: -151.764261 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -555.394011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120058 (E_RNA) where: Base-Base interactions energy: -411.027 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.124 local terms energy: -144.969757 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -47.885 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -524.715782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.715782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.899024 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -148.484 Base-Backbone interact. energy: 0.630 local terms energy: -138.900351 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -506.005281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.005281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.435591 (E_RNA) where: Base-Base interactions energy: -395.171 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.169 local terms energy: -111.114880 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -494.309145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.309145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.960449 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.149 local terms energy: -114.879592 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -39.570 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -626.399276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.399276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.462432 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.000 local terms energy: -181.664676 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -53.781 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -602.021936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.021936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.183279 (E_RNA) where: Base-Base interactions energy: -441.458 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.240 local terms energy: -160.485046 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.217 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -594.370314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460955 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -166.820 Base-Backbone interact. energy: 0.212 local terms energy: -157.870927 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -596.891823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.070065 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.002 local terms energy: -163.517713 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -572.748481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.748481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.231003 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.002 local terms energy: -150.179200 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -570.459114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.459114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549061 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.001 local terms energy: -144.676004 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -546.411062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.411062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.020256 (E_RNA) where: Base-Base interactions energy: -396.572 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.058 local terms energy: -150.389833 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.864 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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -513.082877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.082877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467990 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -141.756 Base-Backbone interact. energy: 8.392 local terms energy: -137.761868 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -37.166 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -488.133492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.133492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.995222 (E_RNA) where: Base-Base interactions energy: -375.743 where: short stacking energy: -140.524 Base-Backbone interact. energy: 1.527 local terms energy: -116.778666 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -481.883167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.883167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.969374 (E_RNA) where: Base-Base interactions energy: -368.722 where: short stacking energy: -139.254 Base-Backbone interact. energy: 3.037 local terms energy: -120.284696 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -10.167 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -615.156178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.156178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.441384 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.045 local terms energy: -172.991314 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -51.696 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: 221 Temperature: 0.950000 Total energy: -604.572918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.572918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.881185 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.001 local terms energy: -165.250063 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -593.632371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.632371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879549 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.001 local terms energy: -152.397148 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -589.505408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700783 (E_RNA) where: Base-Base interactions energy: -436.073 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.001 local terms energy: -153.625954 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -578.978095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.978095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049307 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.427 local terms energy: -152.132255 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -46.995 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -588.476732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.476732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.026900 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.002 local terms energy: -159.859760 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -47.458 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -567.391974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771371 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.001 local terms energy: -148.721082 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -520.538357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.538357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.106197 (E_RNA) where: Base-Base interactions energy: -392.765 where: short stacking energy: -142.493 Base-Backbone interact. energy: 2.320 local terms energy: -130.661455 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -495.716897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.716897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005302 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -138.872 Base-Backbone interact. energy: 0.995 local terms energy: -125.123694 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -504.449740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.449740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.904584 (E_RNA) where: Base-Base interactions energy: -383.169 where: short stacking energy: -140.704 Base-Backbone interact. energy: -1.319 local terms energy: -121.583683 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -611.743588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.743588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.122020 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.006 local terms energy: -173.862693 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -51.899 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -605.117455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.181481 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.002 local terms energy: -163.237220 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -601.462476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.462476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.666670 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.238 local terms energy: -166.728563 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -582.539603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.539603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997527 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.124 local terms energy: -155.857575 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -50.693 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -589.992693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283676 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.241 local terms energy: -156.476998 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -561.583308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.583308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923055 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.197 local terms energy: -144.322064 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -49.846 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -553.706654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.343530 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.002 local terms energy: -142.713592 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -492.418725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.418725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.040868 (E_RNA) where: Base-Base interactions energy: -367.301 where: short stacking energy: -137.551 Base-Backbone interact. energy: 6.151 local terms energy: -132.890590 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -488.470965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.470965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.443310 (E_RNA) where: Base-Base interactions energy: -369.914 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.268 local terms energy: -119.261585 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -497.264282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.264282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.485771 (E_RNA) where: Base-Base interactions energy: -365.908 where: short stacking energy: -140.322 Base-Backbone interact. energy: -0.460 local terms energy: -135.342177 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 3.221 (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: 223 Temperature: 0.900000 Total energy: -604.730444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.730444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.939804 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.001 local terms energy: -162.142221 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -53.122 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -601.448948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.448948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678052 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.042 local terms energy: -164.452374 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -605.692731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.727895 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.010 local terms energy: -163.036389 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -591.517037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998310 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -172.277 Base-Backbone interact. energy: 2.026 local terms energy: -153.767339 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -51.237 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -585.633586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.633586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946817 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.000 local terms energy: -162.324669 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -574.211402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.211402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.903666 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.135 local terms energy: -155.678453 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -552.061043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.061043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.340025 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.043 local terms energy: -139.054511 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -48.468 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -487.092196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.092196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.721376 (E_RNA) where: Base-Base interactions energy: -362.671 where: short stacking energy: -129.543 Base-Backbone interact. energy: -1.647 local terms energy: -124.402891 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -36.129 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: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -477.554564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.554564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.372968 (E_RNA) where: Base-Base interactions energy: -347.278 where: short stacking energy: -130.978 Base-Backbone interact. energy: -0.254 local terms energy: -134.840367 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 4.818 (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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -512.539591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.539591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803907 (E_RNA) where: Base-Base interactions energy: -378.049 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.374 local terms energy: -134.381280 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -41.559 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -609.813710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.813710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.957883 (E_RNA) where: Base-Base interactions energy: -444.434 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.002 local terms energy: -165.522001 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.210 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: 224 Temperature: 0.950000 Total energy: -607.119777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.119777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.317367 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.007 local terms energy: -165.310651 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.833 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -601.122013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.122013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.286187 (E_RNA) where: Base-Base interactions energy: -442.167 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.010 local terms energy: -159.108969 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -581.201136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.201136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821484 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.223 local terms energy: -156.718666 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -49.891 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -573.608835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.785775 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.002 local terms energy: -142.740497 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -581.105949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.105949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.205044 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.001 local terms energy: -152.299457 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.142 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: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -577.462302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.968868 (E_RNA) where: Base-Base interactions energy: -424.141 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.001 local terms energy: -153.826600 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -496.311260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.311260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.974343 (E_RNA) where: Base-Base interactions energy: -368.290 where: short stacking energy: -134.528 Base-Backbone interact. energy: 1.983 local terms energy: -130.667396 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -494.738904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.179592 (E_RNA) where: Base-Base interactions energy: -366.861 where: short stacking energy: -139.524 Base-Backbone interact. energy: 1.596 local terms energy: -130.914743 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -467.047744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.047744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.078257 (E_RNA) where: Base-Base interactions energy: -349.871 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.514 local terms energy: -121.692759 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 5.031 (S_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: 225 Temperature: 0.900000 Total energy: -601.160836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.160836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.334942 (E_RNA) where: Base-Base interactions energy: -438.259 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.003 local terms energy: -163.073336 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -607.544318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.544318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.817763 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.001 local terms energy: -168.167615 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -53.185 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -597.848319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.848319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.007728 (E_RNA) where: Base-Base interactions energy: -443.353 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.002 local terms energy: -154.652907 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -586.085556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.293655 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.008 local terms energy: -154.483512 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -574.370149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071858 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.004 local terms energy: -161.138094 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -563.622853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.622853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279222 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.001 local terms energy: -141.703178 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -562.490049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.490049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.712228 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.004 local terms energy: -146.496520 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -512.232298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.232298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.836947 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -141.998 Base-Backbone interact. energy: 1.139 local terms energy: -128.284641 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -499.469593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.876111 (E_RNA) where: Base-Base interactions energy: -374.952 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.499 local terms energy: -126.252529 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -491.456426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.456426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.264051 (E_RNA) where: Base-Base interactions energy: -375.268 where: short stacking energy: -139.927 Base-Backbone interact. energy: 5.517 local terms energy: -122.513032 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -604.482986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.796924 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.006 local terms energy: -161.529756 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -606.488887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.488887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.539818 (E_RNA) where: Base-Base interactions energy: -445.695 where: short stacking energy: -175.563 Base-Backbone interact. energy: -0.041 local terms energy: -160.900592 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -587.900224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420764 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.005 local terms energy: -153.185258 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.801 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -596.379136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596430 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.243 local terms energy: -159.273200 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -592.234928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.234928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443020 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.010 local terms energy: -158.106392 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -577.265069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.265069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421083 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.001 local terms energy: -154.586982 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.138 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -576.888608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.459636 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.011 local terms energy: -145.349251 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.186 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: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -509.520042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.520042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.308857 (E_RNA) where: Base-Base interactions energy: -365.670 where: short stacking energy: -136.020 Base-Backbone interact. energy: 1.690 local terms energy: -148.328973 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -519.452817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.452817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218673 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -146.012 Base-Backbone interact. energy: -2.162 local terms energy: -136.175469 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -489.841012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.841012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.562506 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -137.430 Base-Backbone interact. energy: 0.722 local terms energy: -128.251214 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -595.759958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.928396 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.195 local terms energy: -164.528041 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -604.638904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.638904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.147871 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -172.633 Base-Backbone interact. energy: -0.003 local terms energy: -169.775036 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -588.740165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.740165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198174 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.042 local terms energy: -158.485939 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -594.108610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264012 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -169.743 Base-Backbone interact. energy: 0.056 local terms energy: -153.879533 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.008 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -591.915977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.915977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.089139 (E_RNA) where: Base-Base interactions energy: -429.358 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.001 local terms energy: -162.729925 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -581.228377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380443 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.005 local terms energy: -160.791284 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.863 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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -568.214905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458879 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.001 local terms energy: -147.374011 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -510.385280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.385280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.579810 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.561 local terms energy: -143.896744 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -488.899564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.899564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.307206 (E_RNA) where: Base-Base interactions energy: -368.459 where: short stacking energy: -144.590 Base-Backbone interact. energy: 0.922 local terms energy: -123.769418 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -480.302804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.302804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.031534 (E_RNA) where: Base-Base interactions energy: -353.341 where: short stacking energy: -128.069 Base-Backbone interact. energy: 2.088 local terms energy: -129.778686 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -607.700542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.985286 (E_RNA) where: Base-Base interactions energy: -448.098 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.006 local terms energy: -159.942681 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -600.250679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.250679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483084 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.000 local terms energy: -159.080045 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.648 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: 228 Temperature: 1.000000 Total energy: -595.833800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.833800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.945430 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.001 local terms energy: -168.951484 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.692 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -589.899273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229633 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.003 local terms energy: -147.056386 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -592.386942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446577 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.044 local terms energy: -156.605597 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -570.198995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.198995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264306 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.042 local terms energy: -142.762113 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -48.539 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -573.319909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548121 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.001 local terms energy: -143.371541 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -525.987517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.987517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775028 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -147.062 Base-Backbone interact. energy: 0.129 local terms energy: -137.691998 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -496.184744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.184744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.212072 (E_RNA) where: Base-Base interactions energy: -369.744 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.264 local terms energy: -128.204376 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -482.274372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.906003 (E_RNA) where: Base-Base interactions energy: -366.375 where: short stacking energy: -124.953 Base-Backbone interact. energy: -0.621 local terms energy: -115.909349 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -603.879868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960693 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.020 local terms energy: -159.723790 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.695661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.695661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902235 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.368 local terms energy: -167.938054 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.702 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: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -597.352551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.756986 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.003 local terms energy: -165.367648 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -597.030563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.030563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.297246 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.000 local terms energy: -163.182147 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -581.999384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146161 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.001 local terms energy: -143.560268 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -577.611403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.611403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632240 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.006 local terms energy: -151.938288 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.616 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -580.314874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571672 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.001 local terms energy: -154.249892 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -520.343361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.343361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.703374 (E_RNA) where: Base-Base interactions energy: -394.625 where: short stacking energy: -149.699 Base-Backbone interact. energy: -1.365 local terms energy: -124.713840 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -517.912582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.912582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343681 (E_RNA) where: Base-Base interactions energy: -394.226 where: short stacking energy: -146.633 Base-Backbone interact. energy: -1.279 local terms energy: -124.333702 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -481.161967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.161967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.150340 (E_RNA) where: Base-Base interactions energy: -349.890 where: short stacking energy: -137.374 Base-Backbone interact. energy: 2.508 local terms energy: -136.769254 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -615.112035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.112035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.127623 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.001 local terms energy: -173.697210 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -599.839657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.839657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009486 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.002 local terms energy: -156.303519 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -592.077349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.077349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311342 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.004 local terms energy: -164.112062 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -587.836095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.181716 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.045 local terms energy: -160.533924 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -580.646047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.976535 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.000 local terms energy: -144.123021 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -576.425765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.425765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832567 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.000 local terms energy: -156.212634 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -571.629549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.239992 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -164.500 Base-Backbone interact. energy: 0.345 local terms energy: -149.035104 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -507.572617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.572617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298211 (E_RNA) where: Base-Base interactions energy: -385.018 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.735 local terms energy: -123.545264 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -484.351803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.351803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.122105 (E_RNA) where: Base-Base interactions energy: -354.891 where: short stacking energy: -132.981 Base-Backbone interact. energy: 5.092 local terms energy: -137.322719 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -465.654458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.654458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.617277 (E_RNA) where: Base-Base interactions energy: -348.901 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.885 local terms energy: -122.166944 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -610.358971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.358971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.612399 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.003 local terms energy: -173.397643 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -598.820909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.820909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.068193 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.240 local terms energy: -161.664681 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.997 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: 231 Temperature: 1.000000 Total energy: -593.477668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.477668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.655369 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.124 local terms energy: -153.554628 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -600.758836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.969690 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -171.761 Base-Backbone interact. energy: -0.238 local terms energy: -160.520707 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -585.302477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.683982 (E_RNA) where: Base-Base interactions energy: -431.272 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.005 local terms energy: -154.407418 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -46.152 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -574.385033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.385033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707833 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.289 local terms energy: -148.289166 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -584.934993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.934993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.498755 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.008 local terms energy: -155.573498 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -499.083937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.950134 (E_RNA) where: Base-Base interactions energy: -366.349 where: short stacking energy: -137.259 Base-Backbone interact. energy: 2.175 local terms energy: -136.776416 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.866 (S_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: 231 Temperature: 1.300000 Total energy: -495.798246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.798246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.756451 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -137.821 Base-Backbone interact. energy: 3.746 local terms energy: -125.615773 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -40.140 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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -478.732073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.732073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.548992 (E_RNA) where: Base-Base interactions energy: -355.312 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.482 local terms energy: -126.779312 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -610.753100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.753100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.901458 (E_RNA) where: Base-Base interactions energy: -453.822 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.001 local terms energy: -157.078507 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -608.905038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.905038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.319356 (E_RNA) where: Base-Base interactions energy: -442.732 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.002 local terms energy: -166.584486 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -598.656941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.656941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.828681 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.005 local terms energy: -162.890414 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -52.688 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -592.516604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.516604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805012 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.281 local terms energy: -164.035703 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -578.857618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196468 (E_RNA) where: Base-Base interactions energy: -425.435 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.006 local terms energy: -155.708150 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -585.739426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.739426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.911400 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.002 local terms energy: -153.028364 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -568.303893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620683 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.249 local terms energy: -155.554905 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -533.535964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.535964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.303573 (E_RNA) where: Base-Base interactions energy: -389.839 where: short stacking energy: -142.033 Base-Backbone interact. energy: 1.768 local terms energy: -146.232639 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -40.593 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -513.643551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.643551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.175167 (E_RNA) where: Base-Base interactions energy: -371.047 where: short stacking energy: -143.028 Base-Backbone interact. energy: 1.836 local terms energy: -146.963891 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -489.036964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.036964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.138520 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -134.557 Base-Backbone interact. energy: -1.253 local terms energy: -119.385008 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 1.102 (S_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: -606.742061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.742061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.973660 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.001 local terms energy: -162.023400 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -606.305782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.305782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.699714 (E_RNA) where: Base-Base interactions energy: -437.991 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.002 local terms energy: -168.707046 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.314 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: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -598.830279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191789 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.000 local terms energy: -166.668669 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -591.335377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424280 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.128 local terms energy: -155.945891 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.797 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -585.191122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.191122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.577530 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -157.168688 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -581.862893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039741 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.002 local terms energy: -153.466058 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.265 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -575.685068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.031921 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.003 local terms energy: -156.723711 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -496.756888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.756888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.313375 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -143.739 Base-Backbone interact. energy: 0.556 local terms energy: -133.270449 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -494.587672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.587672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.212657 (E_RNA) where: Base-Base interactions energy: -365.716 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.472 local terms energy: -130.024416 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -498.620762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.620762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.402036 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -147.571 Base-Backbone interact. energy: -2.201 local terms energy: -107.806408 where: bonds (distance) C4'-P energy: -4.387 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -608.986190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.196669 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.006 local terms energy: -170.016789 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.993 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -600.958529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.958529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.541189 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.244 local terms energy: -167.534003 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -595.564269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944403 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.001 local terms energy: -161.760424 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.661 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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -599.654387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.654387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755522 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.003 local terms energy: -163.976401 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -580.904456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.612020 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.243 local terms energy: -153.298014 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -577.989763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.989763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.196351 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.001 local terms energy: -147.586509 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -572.317221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.317221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682354 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.005 local terms energy: -144.803377 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.176 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -494.011703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.011703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.240264 (E_RNA) where: Base-Base interactions energy: -376.985 where: short stacking energy: -141.413 Base-Backbone interact. energy: 1.660 local terms energy: -120.915476 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -39.029 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -493.032921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.032921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.421753 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -140.531 Base-Backbone interact. energy: 3.076 local terms energy: -112.556485 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -472.863144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.863144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.613006 (E_RNA) where: Base-Base interactions energy: -351.494 where: short stacking energy: -128.818 Base-Backbone interact. energy: -0.090 local terms energy: -122.028408 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -34.953 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -615.068845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.068845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.193749 (E_RNA) where: Base-Base interactions energy: -449.036 where: short stacking energy: -178.616 Base-Backbone interact. energy: -0.006 local terms energy: -166.266960 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -605.233757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.233757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.434468 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.001 local terms energy: -164.917615 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -602.704737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.704737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.011208 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.000 local terms energy: -164.033119 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -599.055618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.055618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243379 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.002 local terms energy: -165.291030 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -592.752714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.752714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857766 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -171.064 Base-Backbone interact. energy: 1.694 local terms energy: -152.302784 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -587.884996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003495 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.018 local terms energy: -158.185023 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -569.513103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.513103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818126 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.001 local terms energy: -140.610183 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.549 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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -497.694197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.694197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.502878 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -143.598 Base-Backbone interact. energy: -1.507 local terms energy: -129.779984 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -477.315467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.315467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.281118 (E_RNA) where: Base-Base interactions energy: -357.480 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.239 local terms energy: -122.562253 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 2.966 (S_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: 235 Temperature: 1.350000 Total energy: -489.098387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.098387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.832215 (E_RNA) where: Base-Base interactions energy: -373.741 where: short stacking energy: -132.308 Base-Backbone interact. energy: 7.271 local terms energy: -126.362652 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -604.510382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726917 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.000 local terms energy: -166.860962 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -603.531385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.531385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.684092 (E_RNA) where: Base-Base interactions energy: -442.585 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.001 local terms energy: -161.404225 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -598.632122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.632122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939772 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.000 local terms energy: -165.494386 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -589.910240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048758 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.011 local terms energy: -158.670065 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -46.389 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -582.246005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.246005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669611 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.001 local terms energy: -154.550792 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.149 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: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -575.987815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756479 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.002 local terms energy: -167.233482 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -563.532882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.532882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707765 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.017 local terms energy: -138.516710 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -512.672150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.672150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704553 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.591 local terms energy: -125.274784 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -503.607762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.607762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.508441 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.119 local terms energy: -135.557267 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -482.404462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.404462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.561149 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -131.563 Base-Backbone interact. energy: 2.256 local terms energy: -123.367166 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -605.715289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.715289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938686 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.000 local terms energy: -164.562686 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.021 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -605.921804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.921804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.142219 (E_RNA) where: Base-Base interactions energy: -450.295 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.002 local terms energy: -155.844638 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -51.062 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: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -590.992628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.150651 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.004 local terms energy: -154.438070 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -50.784 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -578.926528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.240707 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.002 local terms energy: -165.387736 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -582.646715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.646715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.814219 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.008 local terms energy: -158.297586 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -583.579293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834905 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.041 local terms energy: -155.962156 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -47.713 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -564.353424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091522 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.002 local terms energy: -152.399241 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -507.839234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.839234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.328808 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -139.428 Base-Backbone interact. energy: 0.436 local terms energy: -118.635110 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -489.386651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.386651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.813527 (E_RNA) where: Base-Base interactions energy: -368.433 where: short stacking energy: -138.330 Base-Backbone interact. energy: 0.155 local terms energy: -122.535161 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -474.525436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.525436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.104250 (E_RNA) where: Base-Base interactions energy: -349.532 where: short stacking energy: -140.824 Base-Backbone interact. energy: 0.155 local terms energy: -127.727748 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -606.834220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.834220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.067186 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -172.932 Base-Backbone interact. energy: -0.001 local terms energy: -167.183856 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -602.095505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260927 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.001 local terms energy: -164.569297 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -596.752354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958721 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -166.864 Base-Backbone interact. energy: 0.703 local terms energy: -162.620015 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -592.685741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.685741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836595 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.332 local terms energy: -153.560259 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -592.462203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813893 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.001 local terms energy: -161.977155 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -572.648535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.389297 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.004 local terms energy: -151.327134 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.316 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -517.329360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.329360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.592461 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -142.165 Base-Backbone interact. energy: 1.089 local terms energy: -137.583161 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -565.791750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175714 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.008 local terms energy: -153.378747 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -493.579905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.579905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.881336 (E_RNA) where: Base-Base interactions energy: -373.779 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.556 local terms energy: -120.546438 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -470.510981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.510981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.566380 (E_RNA) where: Base-Base interactions energy: -349.320 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.030 local terms energy: -128.216327 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.490518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.490518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.654687 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.001 local terms energy: -172.375782 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -599.518265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.518265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.311366 (E_RNA) where: Base-Base interactions energy: -438.489 where: short stacking energy: -173.252 Base-Backbone interact. energy: 0.135 local terms energy: -162.084048 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -603.803986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043329 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.535 local terms energy: -160.956993 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -52.342 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: 239 Temperature: 1.050000 Total energy: -593.473703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588705 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.018 local terms energy: -164.203222 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -585.274018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.538872 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.042 local terms energy: -152.020825 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -575.123872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594968 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.001 local terms energy: -156.852482 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -529.691437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.691437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.121268 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -150.741 Base-Backbone interact. energy: 0.993 local terms energy: -133.371467 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -570.034658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.034658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.335067 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.001 local terms energy: -144.796599 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -487.175937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.175937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.237803 (E_RNA) where: Base-Base interactions energy: -362.241 where: short stacking energy: -139.233 Base-Backbone interact. energy: 0.231 local terms energy: -127.228604 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 2.062 (S_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: 239 Temperature: 1.350000 Total energy: -486.743609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.743609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.126418 (E_RNA) where: Base-Base interactions energy: -362.031 where: short stacking energy: -130.665 Base-Backbone interact. energy: 2.774 local terms energy: -128.869477 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -602.798569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.798569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.927856 (E_RNA) where: Base-Base interactions energy: -441.685 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.239 local terms energy: -161.004041 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -598.669508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.669508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.909755 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.001 local terms energy: -168.664904 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -600.703231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.703231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795127 (E_RNA) where: Base-Base interactions energy: -440.767 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.007 local terms energy: -160.020843 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -51.507 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -601.293477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.293477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687247 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.048 local terms energy: -160.859683 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -576.445732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.445732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688916 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.002 local terms energy: -149.268126 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.243 (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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -588.834799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954920 (E_RNA) where: Base-Base interactions energy: -440.230 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.003 local terms energy: -148.722043 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.223 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: 240 Temperature: 1.200000 Total energy: -573.422028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822686 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.003 local terms energy: -143.654568 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -516.705245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.705245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.670228 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.741 local terms energy: -129.825747 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -38.622 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: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -487.488173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.488173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.348375 (E_RNA) where: Base-Base interactions energy: -354.993 where: short stacking energy: -136.160 Base-Backbone interact. energy: 0.708 local terms energy: -136.063851 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 2.860 (S_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: 240 Temperature: 1.350000 Total energy: -497.086096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.086096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.340103 (E_RNA) where: Base-Base interactions energy: -361.656 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.182 local terms energy: -136.502016 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -37.081 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -609.479864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.479864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.601426 (E_RNA) where: Base-Base interactions energy: -444.848 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.041 local terms energy: -164.712257 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -608.211853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.211853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.547485 (E_RNA) where: Base-Base interactions energy: -451.434 where: short stacking energy: -177.384 Base-Backbone interact. energy: -0.002 local terms energy: -157.111641 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -601.837320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.837320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.128058 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.004 local terms energy: -167.169829 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.962 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -590.721689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.721689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.965553 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.003 local terms energy: -161.218803 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -578.381948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.381948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.096134 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.004 local terms energy: -147.390488 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -586.283147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.283147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578397 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.002 local terms energy: -149.666216 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -49.605 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: 241 Temperature: 1.200000 Total energy: -573.878909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.878909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.096604 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.001 local terms energy: -149.864407 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -498.542447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.542447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.255182 (E_RNA) where: Base-Base interactions energy: -381.866 where: short stacking energy: -138.820 Base-Backbone interact. energy: 1.058 local terms energy: -119.188232 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -493.526745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.526745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.980644 (E_RNA) where: Base-Base interactions energy: -373.066 where: short stacking energy: -134.384 Base-Backbone interact. energy: 5.177 local terms energy: -127.091187 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -473.179669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.179669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.602018 (E_RNA) where: Base-Base interactions energy: -359.498 where: short stacking energy: -140.072 Base-Backbone interact. energy: 1.019 local terms energy: -117.122860 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 2.422 (S_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: -616.334526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.334526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.784221 (E_RNA) where: Base-Base interactions energy: -448.849 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.005 local terms energy: -167.930596 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -603.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657977 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -177.622 Base-Backbone interact. energy: -0.002 local terms energy: -160.838002 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -595.992988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545436 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.001 local terms energy: -169.873447 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -578.960743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.960743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.393815 (E_RNA) where: Base-Base interactions energy: -423.574 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.001 local terms energy: -155.818395 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -586.499710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.739341 (E_RNA) where: Base-Base interactions energy: -430.571 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.002 local terms energy: -156.166838 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -571.813722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358227 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.000 local terms energy: -149.504180 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -577.507351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775679 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.001 local terms energy: -148.806100 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -52.078 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: 242 Temperature: 1.250000 Total energy: -498.110749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.987635 (E_RNA) where: Base-Base interactions energy: -366.739 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.733 local terms energy: -132.515642 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -483.805109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.805109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.430355 (E_RNA) where: Base-Base interactions energy: -366.016 where: short stacking energy: -130.411 Base-Backbone interact. energy: -0.291 local terms energy: -120.414137 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -459.019085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.019085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.976217 (E_RNA) where: Base-Base interactions energy: -342.413 where: short stacking energy: -125.895 Base-Backbone interact. energy: 2.905 local terms energy: -122.468211 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -609.430960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.430960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.718869 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.001 local terms energy: -172.310955 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -596.074538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.074538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.221444 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.003 local terms energy: -153.962765 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -595.382107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571284 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.007 local terms energy: -165.263066 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -585.289567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.289567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.345792 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.001 local terms energy: -152.818659 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -586.415392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494049 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.002 local terms energy: -149.282653 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -576.263434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.263434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.604951 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.321 local terms energy: -155.018413 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.949 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: 243 Temperature: 1.200000 Total energy: -570.758553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.886987 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.001 local terms energy: -141.721800 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -504.305881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.305881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.523913 (E_RNA) where: Base-Base interactions energy: -358.417 where: short stacking energy: -133.533 Base-Backbone interact. energy: 1.357 local terms energy: -148.993360 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -495.194255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.194255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.414775 (E_RNA) where: Base-Base interactions energy: -368.825 where: short stacking energy: -138.066 Base-Backbone interact. energy: 1.383 local terms energy: -130.972480 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -451.344941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.344941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.692841 (E_RNA) where: Base-Base interactions energy: -343.607 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.501 local terms energy: -115.584719 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 8.348 (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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -604.373748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.373748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.901904 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.001 local terms energy: -157.707736 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.325 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: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -602.070357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.187119 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.004 local terms energy: -161.227179 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -48.055 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -598.612587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.699389 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.012 local terms energy: -159.957552 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -593.012879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.112418 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.000 local terms energy: -154.077519 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.217 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -583.393680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919684 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.005 local terms energy: -156.562131 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.843 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -583.574943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.574943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764926 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.368 local terms energy: -158.756793 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -519.621084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.621084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.523315 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.013 local terms energy: -138.633835 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -553.397556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.397556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.579589 (E_RNA) where: Base-Base interactions energy: -408.151 where: short stacking energy: -151.642 Base-Backbone interact. energy: -0.292 local terms energy: -146.026948 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -479.852200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.852200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.749509 (E_RNA) where: Base-Base interactions energy: -351.506 where: short stacking energy: -136.749 Base-Backbone interact. energy: -0.311 local terms energy: -130.932498 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -497.165621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.165621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.793569 (E_RNA) where: Base-Base interactions energy: -378.964 where: short stacking energy: -138.740 Base-Backbone interact. energy: 2.088 local terms energy: -122.056029 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -598.646855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.646855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831048 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.009 local terms energy: -167.068111 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -52.385 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: 245 Temperature: 0.950000 Total energy: -602.082401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.396635 (E_RNA) where: Base-Base interactions energy: -438.837 where: short stacking energy: -173.120 Base-Backbone interact. energy: -0.082 local terms energy: -163.477515 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -597.666326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912088 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.007 local terms energy: -164.105157 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -593.228827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.302258 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.001 local terms energy: -158.522102 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -591.798923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.798923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566289 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.194 local terms energy: -163.363207 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -581.907551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.907551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104047 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.006 local terms energy: -154.579055 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -51.095 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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -508.959693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.959693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.646295 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -138.535 Base-Backbone interact. energy: 0.015 local terms energy: -137.196288 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -547.916627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.655006 (E_RNA) where: Base-Base interactions energy: -402.433 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.632 local terms energy: -145.589453 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -488.893821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.893821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.491239 (E_RNA) where: Base-Base interactions energy: -367.599 where: short stacking energy: -139.459 Base-Backbone interact. energy: 1.197 local terms energy: -126.089045 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 3.597 (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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -492.860120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.860120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.811490 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -141.192 Base-Backbone interact. energy: 0.902 local terms energy: -124.404136 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -616.884258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.884258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.999178 (E_RNA) where: Base-Base interactions energy: -445.644 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.000 local terms energy: -171.355179 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -600.198405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.198405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.301872 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.002 local terms energy: -158.667867 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.263198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.263198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424339 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.001 local terms energy: -157.581631 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -50.320 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: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -593.545560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.661681 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.000 local terms energy: -154.929330 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.624 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -580.644410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798567 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.030 local terms energy: -150.954996 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.589 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: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -576.679563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.679563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.347826 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.019 local terms energy: -150.391150 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -566.302274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328135 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -163.201 Base-Backbone interact. energy: 0.379 local terms energy: -141.493150 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -484.346220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.346220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.665152 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -135.059 Base-Backbone interact. energy: 0.038 local terms energy: -125.132414 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -512.138723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.138723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.796097 (E_RNA) where: Base-Base interactions energy: -373.057 where: short stacking energy: -134.078 Base-Backbone interact. energy: 1.075 local terms energy: -140.814061 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -467.976970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.976970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.070978 (E_RNA) where: Base-Base interactions energy: -334.088 where: short stacking energy: -116.955 Base-Backbone interact. energy: -0.194 local terms energy: -135.789242 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 2.094 (S_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: 247 Temperature: 0.900000 Total energy: -618.325953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.325953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.513221 (E_RNA) where: Base-Base interactions energy: -453.358 where: short stacking energy: -175.352 Base-Backbone interact. energy: -0.002 local terms energy: -165.152515 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -52.639 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: 247 Temperature: 0.950000 Total energy: -603.539649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.539649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072426 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.003 local terms energy: -164.813964 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -588.270640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510911 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.282 local terms energy: -152.831372 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.318 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: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -602.121812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.121812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377111 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.790 local terms energy: -166.626507 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -578.521779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.521779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.765257 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.532 local terms energy: -155.568725 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.673 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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -577.074827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409880 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.017 local terms energy: -157.872201 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -563.919878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250293 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.008 local terms energy: -133.857505 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -47.664 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: 247 Temperature: 1.250000 Total energy: -513.718294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.718294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.176588 (E_RNA) where: Base-Base interactions energy: -379.662 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.304 local terms energy: -135.209822 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -467.089031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.089031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.399057 (E_RNA) where: Base-Base interactions energy: -355.816 where: short stacking energy: -130.711 Base-Backbone interact. energy: 0.636 local terms energy: -114.219047 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 2.310 (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: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -473.193016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.193016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669865 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -138.384 Base-Backbone interact. energy: 5.600 local terms energy: -118.685767 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.885 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: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.650707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.774559 (E_RNA) where: Base-Base interactions energy: -444.674 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.006 local terms energy: -164.094809 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.698 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -606.424121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.424121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.481908 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.000 local terms energy: -164.377187 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -600.861380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.861380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.246181 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.004 local terms energy: -165.233364 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -50.055 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -580.628397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.900509 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -161.853 Base-Backbone interact. energy: 0.875 local terms energy: -158.624898 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.972 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -583.741323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.741323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865513 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.004 local terms energy: -147.909265 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -570.139276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.139276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277425 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.017 local terms energy: -159.085644 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -568.244111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493823 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.007 local terms energy: -139.437388 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -506.646089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.646089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.179812 (E_RNA) where: Base-Base interactions energy: -378.728 where: short stacking energy: -140.866 Base-Backbone interact. energy: 1.468 local terms energy: -131.009192 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -493.403607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.403607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.462174 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -136.206 Base-Backbone interact. energy: -0.228 local terms energy: -132.296869 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -436.795293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.795293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.099586 (E_RNA) where: Base-Base interactions energy: -330.325 where: short stacking energy: -121.575 Base-Backbone interact. energy: -0.188 local terms energy: -113.586810 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -612.346175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.346175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.416083 (E_RNA) where: Base-Base interactions energy: -447.586 where: short stacking energy: -173.550 Base-Backbone interact. energy: 0.068 local terms energy: -164.897699 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -51.518 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -603.074133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.074133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.398766 (E_RNA) where: Base-Base interactions energy: -437.559 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.000 local terms energy: -165.839302 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.778 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -601.068736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.068736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.198808 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.004 local terms energy: -168.181402 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -581.317784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.317784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.787122 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.020 local terms energy: -147.553632 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -599.045212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.045212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.352793 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.039 local terms energy: -161.285881 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -51.067 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -580.754188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500648 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.003 local terms energy: -156.517620 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -575.590452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.856010 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.002 local terms energy: -152.618223 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -519.104094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.104094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.055944 (E_RNA) where: Base-Base interactions energy: -387.290 where: short stacking energy: -146.255 Base-Backbone interact. energy: -1.010 local terms energy: -131.811228 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -489.671640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.671640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.293901 (E_RNA) where: Base-Base interactions energy: -376.873 where: short stacking energy: -142.498 Base-Backbone interact. energy: 1.210 local terms energy: -115.631316 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 1.622 (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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -445.373316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.373316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.300179 (E_RNA) where: Base-Base interactions energy: -347.090 where: short stacking energy: -132.624 Base-Backbone interact. energy: 1.844 local terms energy: -106.053929 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -607.320534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.320534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.644980 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.157 local terms energy: -163.970656 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -597.945012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.135550 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.001 local terms energy: -157.465755 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -591.995359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302611 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.005 local terms energy: -165.686582 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -595.919268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.943391 (E_RNA) where: Base-Base interactions energy: -447.484 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.004 local terms energy: -148.455335 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -585.862795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228675 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.001 local terms energy: -153.724304 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.366 (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: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -558.927191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066641 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -161.057 Base-Backbone interact. energy: 0.404 local terms energy: -141.760263 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -524.134317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.134317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.701878 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -142.830 Base-Backbone interact. energy: 0.337 local terms energy: -141.621037 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -572.533602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828849 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.002 local terms energy: -151.497227 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -482.988901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.988901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.565937 (E_RNA) where: Base-Base interactions energy: -361.505 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.333 local terms energy: -122.728234 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -427.709362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.709362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.601048 (E_RNA) where: Base-Base interactions energy: -325.442 where: short stacking energy: -130.071 Base-Backbone interact. energy: 3.252 local terms energy: -114.816074 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -616.279877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.279877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.578294 (E_RNA) where: Base-Base interactions energy: -452.192 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.003 local terms energy: -164.383308 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -596.010761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.010761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.111226 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.007 local terms energy: -151.334423 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -600.861838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.861838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172642 (E_RNA) where: Base-Base interactions energy: -439.734 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.001 local terms energy: -161.437730 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -598.730154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.730154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.144230 (E_RNA) where: Base-Base interactions energy: -437.327 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.291 local terms energy: -162.331714 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -590.862038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.862038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041862 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.002 local terms energy: -163.494783 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -573.720700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.720700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168055 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.002 local terms energy: -149.543631 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -518.987028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.987028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.529179 (E_RNA) where: Base-Base interactions energy: -384.145 where: short stacking energy: -139.380 Base-Backbone interact. energy: 5.013 local terms energy: -140.397300 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -567.287930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.287930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534091 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.001 local terms energy: -155.242725 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -498.758293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.758293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248055 (E_RNA) where: Base-Base interactions energy: -358.989 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.109 local terms energy: -142.149805 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -456.378202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.378202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.131340 (E_RNA) where: Base-Base interactions energy: -336.885 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.108 local terms energy: -126.776206 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -611.414513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.414513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.763026 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -174.438 Base-Backbone interact. energy: -0.320 local terms energy: -166.647563 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -608.505342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.505342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.179746 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.005 local terms energy: -168.474755 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -593.879201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.292289 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.077 local terms energy: -165.615320 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -588.861767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980893 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -155.155682 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -578.568831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678552 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.007 local terms energy: -148.513038 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -579.739475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835809 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.002 local terms energy: -160.818164 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -566.772352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319300 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.123 local terms energy: -147.386359 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -510.253217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.253217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.917552 (E_RNA) where: Base-Base interactions energy: -377.197 where: short stacking energy: -144.671 Base-Backbone interact. energy: -0.275 local terms energy: -133.444897 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -42.005 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: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -497.063240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.063240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.600594 (E_RNA) where: Base-Base interactions energy: -371.950 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.184 local terms energy: -126.466596 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 1.537 (S_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: 252 Temperature: 1.350000 Total energy: -470.214538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.214538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.283271 (E_RNA) where: Base-Base interactions energy: -351.008 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.829 local terms energy: -124.348632 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -606.070925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.070925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.420821 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.007 local terms energy: -159.511639 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -52.708 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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -599.626448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192357 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.239 local terms energy: -159.534491 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -600.735354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.821592 (E_RNA) where: Base-Base interactions energy: -445.016 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.001 local terms energy: -155.804493 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.563 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -588.536259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.536259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846719 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.000 local terms energy: -157.707730 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -579.320557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.320557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.896485 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.015 local terms energy: -160.251406 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -580.062114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.668703 (E_RNA) where: Base-Base interactions energy: -424.690 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.000 local terms energy: -155.978371 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -570.299512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.496113 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.001 local terms energy: -147.039056 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -513.573341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.573341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.293873 (E_RNA) where: Base-Base interactions energy: -388.178 where: short stacking energy: -147.411 Base-Backbone interact. energy: 0.685 local terms energy: -126.800370 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -492.856160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.856160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.681407 (E_RNA) where: Base-Base interactions energy: -364.512 where: short stacking energy: -139.853 Base-Backbone interact. energy: 2.300 local terms energy: -131.479667 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -499.124036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.124036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.325322 (E_RNA) where: Base-Base interactions energy: -367.212 where: short stacking energy: -139.126 Base-Backbone interact. energy: 0.166 local terms energy: -135.656524 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 3.201 (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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -614.286907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.286907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.446882 (E_RNA) where: Base-Base interactions energy: -446.492 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.239 local terms energy: -167.715730 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -593.920221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077646 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.001 local terms energy: -159.621332 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -50.870 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -590.255658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487120 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.004 local terms energy: -157.753434 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -589.678742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.678742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864122 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.002 local terms energy: -151.092598 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.195 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -583.954352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047162 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.002 local terms energy: -155.924278 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -572.399999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.399999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.711777 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.575 local terms energy: -153.768901 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.389 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -566.553377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009575 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.293 local terms energy: -144.870117 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -510.463264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.463264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.405689 (E_RNA) where: Base-Base interactions energy: -380.196 where: short stacking energy: -143.543 Base-Backbone interact. energy: 6.329 local terms energy: -137.538057 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -509.158856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.158856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.915957 (E_RNA) where: Base-Base interactions energy: -379.500 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.027 local terms energy: -132.452968 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -473.575242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.575242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.469830 (E_RNA) where: Base-Base interactions energy: -354.518 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.433 local terms energy: -121.519051 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -613.005909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.005909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.029449 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -174.798 Base-Backbone interact. energy: -0.000 local terms energy: -166.698642 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -589.802496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.802496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.904811 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.012 local terms energy: -157.118632 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -47.625 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -598.698164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.153333 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.003 local terms energy: -168.971605 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -52.387 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -584.711136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.711136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746757 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.004 local terms energy: -151.324187 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -579.803188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.803188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021316 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.006 local terms energy: -152.158821 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.494 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: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -576.372951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.372951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609770 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.001 local terms energy: -147.466768 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -46.639 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -580.487962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.487962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742731 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.001 local terms energy: -151.303590 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -544.172769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.172769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597065 (E_RNA) where: Base-Base interactions energy: -395.441 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.302 local terms energy: -148.854304 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -44.689 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -510.207121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.207121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.685326 (E_RNA) where: Base-Base interactions energy: -378.253 where: short stacking energy: -140.128 Base-Backbone interact. energy: 0.153 local terms energy: -132.584494 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -38.258 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -480.278325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.278325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.687382 (E_RNA) where: Base-Base interactions energy: -353.159 where: short stacking energy: -131.787 Base-Backbone interact. energy: -0.345 local terms energy: -128.183251 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 1.409 (S_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: 256 Temperature: 0.900000 Total energy: -605.057944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.057944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.173947 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.000 local terms energy: -170.847637 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -605.049777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.049777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.315348 (E_RNA) where: Base-Base interactions energy: -442.741 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.001 local terms energy: -162.572740 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.717 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -598.054609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.771907 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.002 local terms energy: -157.817064 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -584.586369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.586369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046190 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.240 local terms energy: -162.591487 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -583.399130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779596 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.001 local terms energy: -152.767885 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -49.953 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -572.626442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.626442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106851 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.043 local terms energy: -149.586925 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -580.803920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.803920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.918682 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.001 local terms energy: -155.687771 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -559.008201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.008201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.517814 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.002 local terms energy: -145.529385 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -505.823709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.823709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.275483 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -141.657 Base-Backbone interact. energy: 0.648 local terms energy: -121.298246 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -496.135224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.135224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.165301 (E_RNA) where: Base-Base interactions energy: -359.936 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.004 local terms energy: -138.224838 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -40.726 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: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -595.449667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505274 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.001 local terms energy: -167.612275 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -601.962217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.962217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.202623 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.002 local terms energy: -167.210677 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -600.052646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201257 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.000 local terms energy: -163.058383 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -588.528497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.528497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593297 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.002 local terms energy: -159.304465 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -572.290883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.290883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.543659 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.002 local terms energy: -152.500380 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -577.305253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.305253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983080 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.001 local terms energy: -155.930699 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -574.070442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.070442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445457 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.005 local terms energy: -155.381827 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -558.328744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120313 (E_RNA) where: Base-Base interactions energy: -416.931 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.000 local terms energy: -142.188457 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -510.319727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.319727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617401 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -144.495 Base-Backbone interact. energy: 3.581 local terms energy: -132.126004 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -499.918468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.918468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.702778 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -142.649 Base-Backbone interact. energy: 4.859 local terms energy: -141.689664 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -601.493338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.493338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.749379 (E_RNA) where: Base-Base interactions energy: -446.847 where: short stacking energy: -170.728 Base-Backbone interact. energy: 2.044 local terms energy: -157.319350 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -596.071286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.071286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.417171 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.012 local terms energy: -153.406837 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.186 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -601.603870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.603870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.944140 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.001 local terms energy: -166.919852 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -586.572483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932455 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.003 local terms energy: -163.897874 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -576.281692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.281692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.407195 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.002 local terms energy: -154.417465 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -577.008424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193172 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.002 local terms energy: -151.087329 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -566.465817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.465817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882131 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.002 local terms energy: -144.603991 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -561.875381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.875381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336725 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.044 local terms energy: -144.427812 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -47.593 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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -516.071188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.071188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.990796 (E_RNA) where: Base-Base interactions energy: -383.603 where: short stacking energy: -144.635 Base-Backbone interact. energy: -1.686 local terms energy: -131.701772 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -41.568 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: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -487.931657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.931657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.179238 (E_RNA) where: Base-Base interactions energy: -366.566 where: short stacking energy: -143.258 Base-Backbone interact. energy: 3.714 local terms energy: -127.327940 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -608.312886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.492583 (E_RNA) where: Base-Base interactions energy: -443.996 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.125 local terms energy: -164.561266 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -599.163505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.163505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.489660 (E_RNA) where: Base-Base interactions energy: -440.285 where: short stacking energy: -172.464 Base-Backbone interact. energy: -0.007 local terms energy: -159.198427 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -606.314439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357995 (E_RNA) where: Base-Base interactions energy: -442.137 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.004 local terms energy: -164.216827 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -582.514019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795578 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.043 local terms energy: -154.055290 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -587.820133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098106 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.003 local terms energy: -161.130958 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -577.398572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.398572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656391 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.002 local terms energy: -156.599248 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -558.934394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.934394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.318347 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.002 local terms energy: -144.074562 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -562.372412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.372412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249607 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.167 local terms energy: -145.339708 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -499.292520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.292520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.713969 (E_RNA) where: Base-Base interactions energy: -372.497 where: short stacking energy: -137.867 Base-Backbone interact. energy: -0.238 local terms energy: -126.979240 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -39.426 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -477.572721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.572721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.981180 (E_RNA) where: Base-Base interactions energy: -365.154 where: short stacking energy: -137.198 Base-Backbone interact. energy: -1.588 local terms energy: -114.239375 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -597.479611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.567074 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.163 local terms energy: -160.137707 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -600.579469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.698314 (E_RNA) where: Base-Base interactions energy: -439.767 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.002 local terms energy: -160.929914 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -607.716327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.716327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.131697 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.041 local terms energy: -165.688008 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -51.639 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: 260 Temperature: 1.050000 Total energy: -579.717057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088347 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.001 local terms energy: -145.202554 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -575.838699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243272 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.006 local terms energy: -153.053040 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -569.913806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.307339 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.001 local terms energy: -151.217189 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -557.349327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.697639 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.001 local terms energy: -138.335136 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -564.586885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.777375 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.012 local terms energy: -142.473272 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -486.174822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.174822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.407250 (E_RNA) where: Base-Base interactions energy: -365.958 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.251 local terms energy: -121.197533 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -479.015528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.015528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.772022 (E_RNA) where: Base-Base interactions energy: -349.938 where: short stacking energy: -124.889 Base-Backbone interact. energy: -0.620 local terms energy: -129.213666 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -605.836184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.881700 (E_RNA) where: Base-Base interactions energy: -443.555 where: short stacking energy: -170.146 Base-Backbone interact. energy: 0.384 local terms energy: -163.281335 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -603.465369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.465369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538996 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.291 local terms energy: -162.000435 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -51.980 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -595.932385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023640 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.292 local terms energy: -162.727573 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -606.055951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.055951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.241099 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.001 local terms energy: -166.230472 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.081 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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -589.593317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664044 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.001 local terms energy: -157.050756 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.439 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -571.888796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.888796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.566334 (E_RNA) where: Base-Base interactions energy: -416.386 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.042 local terms energy: -157.026849 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -574.722391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.722391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.974593 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.001 local terms energy: -147.603663 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.497 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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -510.370090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.923432 (E_RNA) where: Base-Base interactions energy: -370.826 where: short stacking energy: -143.124 Base-Backbone interact. energy: -0.813 local terms energy: -141.284538 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -557.743699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.743699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.076967 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -153.464 Base-Backbone interact. energy: 0.702 local terms energy: -151.106765 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -479.422188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.422188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.835777 (E_RNA) where: Base-Base interactions energy: -356.875 where: short stacking energy: -132.382 Base-Backbone interact. energy: -0.115 local terms energy: -125.846486 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -608.409991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.409991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.555655 (E_RNA) where: Base-Base interactions energy: -443.101 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.000 local terms energy: -165.454494 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -603.807750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.807750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.013706 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.123 local terms energy: -164.700174 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -593.971883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.971883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058022 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.001 local terms energy: -155.031935 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.371 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -580.446121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.446121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995318 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.025 local terms energy: -156.708232 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.833 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: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -579.834160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.834160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367499 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.043 local terms energy: -159.066522 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -567.233247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.233247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752022 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.005 local terms energy: -153.123616 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -568.881684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.881684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.758616 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.002 local terms energy: -149.054342 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -509.887833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.887833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.387569 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -139.763 Base-Backbone interact. energy: 1.195 local terms energy: -140.895897 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -562.403712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.403712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132206 (E_RNA) where: Base-Base interactions energy: -417.787 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.002 local terms energy: -145.343427 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -476.567532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.567532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.479279 (E_RNA) where: Base-Base interactions energy: -362.958 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.082 local terms energy: -118.439346 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -35.484 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -610.215354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.215354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563283 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.001 local terms energy: -168.149209 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -51.513 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -593.365409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.365409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.826010 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.003 local terms energy: -153.181696 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -596.799021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.799021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872180 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.001 local terms energy: -163.146092 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -590.258644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.258644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447965 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.911418 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -571.359719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.538316 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -160.803 Base-Backbone interact. energy: 2.367 local terms energy: -155.104824 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.078 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -571.050387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.050387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574536 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.087 local terms energy: -148.707730 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -554.481241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.952658 (E_RNA) where: Base-Base interactions energy: -406.419 where: short stacking energy: -152.948 Base-Backbone interact. energy: 1.461 local terms energy: -149.994479 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -47.693 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: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -504.686841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.686841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.056470 (E_RNA) where: Base-Base interactions energy: -379.238 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.017 local terms energy: -128.800964 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -556.196092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.196092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453813 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.023 local terms energy: -141.593318 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -494.592271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.592271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.777180 (E_RNA) where: Base-Base interactions energy: -365.183 where: short stacking energy: -129.205 Base-Backbone interact. energy: -0.196 local terms energy: -130.398466 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -605.768079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.768079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.842489 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.616 local terms energy: -171.721164 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.571 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -593.579090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453891 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.005 local terms energy: -163.322943 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.875 (S_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: 264 Temperature: 1.000000 Total energy: -593.283613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.283613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714301 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.001 local terms energy: -155.039807 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.431 (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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -595.528714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.528714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783322 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.007 local terms energy: -163.173677 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -575.215340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.462084 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.003 local terms energy: -153.104322 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -576.377053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671173 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -168.350 Base-Backbone interact. energy: 0.067 local terms energy: -149.085349 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.986 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: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -506.318363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.318363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.837719 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -134.042 Base-Backbone interact. energy: 1.934 local terms energy: -139.525789 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.394 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -555.901707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.901707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.463983 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.001 local terms energy: -144.471913 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -564.948259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.948259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.265462 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -158.413 Base-Backbone interact. energy: 0.045 local terms energy: -148.371742 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -511.429097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.429097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140977 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -141.178 Base-Backbone interact. energy: 1.006 local terms energy: -119.319774 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -39.720 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: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -604.622578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.682393 (E_RNA) where: Base-Base interactions energy: -446.238 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.000 local terms energy: -158.443899 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.386 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: 265 Temperature: 0.950000 Total energy: -598.591497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.591497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955208 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.001 local terms energy: -165.139011 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -47.740 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.074932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.074932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190766 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.001 local terms energy: -151.711005 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -585.146195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344902 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.001 local terms energy: -144.928106 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.225 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -577.095232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315656 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.005 local terms energy: -145.183048 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -572.000683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255328 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.126 local terms energy: -151.584328 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.668 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -505.621838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.621838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.931317 (E_RNA) where: Base-Base interactions energy: -368.877 where: short stacking energy: -133.377 Base-Backbone interact. energy: 0.007 local terms energy: -137.061563 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -553.554711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.554711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.816479 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.003 local terms energy: -139.055792 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -548.968884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289363 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.256 local terms energy: -142.008225 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -473.389047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.389047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.112925 (E_RNA) where: Base-Base interactions energy: -358.027 where: short stacking energy: -140.410 Base-Backbone interact. energy: 1.561 local terms energy: -125.647426 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -605.656523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.950000 (E_RNA) where: Base-Base interactions energy: -446.641 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.001 local terms energy: -159.308378 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -601.159940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.159940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485011 (E_RNA) where: Base-Base interactions energy: -445.216 where: short stacking energy: -174.926 Base-Backbone interact. energy: -0.001 local terms energy: -156.268110 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -590.037616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.037616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.254781 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.002 local terms energy: -153.896105 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -593.975229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.975229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.242459 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.001 local terms energy: -161.716292 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -579.961418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.271763 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.125 local terms energy: -162.096260 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -576.790919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.790919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.834040 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.166 local terms energy: -144.545626 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.489 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: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -557.929767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.929767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.317686 (E_RNA) where: Base-Base interactions energy: -407.478 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.045 local terms energy: -150.793945 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -495.131107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.131107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.571904 (E_RNA) where: Base-Base interactions energy: -369.661 where: short stacking energy: -144.712 Base-Backbone interact. energy: 0.153 local terms energy: -129.063906 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 3.441 (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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -535.301301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.301301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.804654 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.010 local terms energy: -126.818539 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -46.640 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -483.649381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.649381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.408183 (E_RNA) where: Base-Base interactions energy: -370.343 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.450 local terms energy: -113.615735 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -606.463348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.463348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.968010 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -176.490 Base-Backbone interact. energy: -0.043 local terms energy: -161.773916 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -51.304 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -598.737787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.737787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941870 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.003 local terms energy: -162.997043 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.288 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: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -596.193533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.803512 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.290 local terms energy: -161.917107 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -587.879902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250447 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.010 local terms energy: -158.107313 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -585.808630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884535 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.001 local terms energy: -159.181680 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -563.623011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.623011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.921936 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.006 local terms energy: -135.726031 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -559.964985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.964985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.176558 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.002 local terms energy: -150.283646 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -552.477405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827119 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.003 local terms energy: -145.891453 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -484.497282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.497282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.901983 (E_RNA) where: Base-Base interactions energy: -352.731 where: short stacking energy: -132.507 Base-Backbone interact. energy: 1.017 local terms energy: -135.670674 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -469.308981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.308981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.733961 (E_RNA) where: Base-Base interactions energy: -359.786 where: short stacking energy: -137.226 Base-Backbone interact. energy: 2.259 local terms energy: -114.206601 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -604.425877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.425877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993640 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.000 local terms energy: -164.481992 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -49.886 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -600.479557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.479557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549524 (E_RNA) where: Base-Base interactions energy: -448.432 where: short stacking energy: -175.123 Base-Backbone interact. energy: -0.006 local terms energy: -152.111297 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.750 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.484476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.484476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996348 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -164.673 Base-Backbone interact. energy: 0.775 local terms energy: -165.776293 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -591.870295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068597 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.019 local terms energy: -156.271119 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -582.600604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.600604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.998440 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.000 local terms energy: -159.894174 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -569.035920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.035920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.292067 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.158 local terms energy: -151.295913 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -46.277 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -566.790208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216537 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.169 local terms energy: -157.459010 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -552.447354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.447354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673468 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.001 local terms energy: -135.203345 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -486.668261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.668261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.089397 (E_RNA) where: Base-Base interactions energy: -368.910 where: short stacking energy: -142.826 Base-Backbone interact. energy: 1.127 local terms energy: -121.320721 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -474.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.856642 (E_RNA) where: Base-Base interactions energy: -366.485 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.147 local terms energy: -110.225063 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 2.469 (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: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -605.529360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.529360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682116 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.005 local terms energy: -165.150396 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -50.691 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: 269 Temperature: 0.950000 Total energy: -595.112862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.112862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279765 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.001 local terms energy: -159.299908 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -595.041411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126385 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.001 local terms energy: -156.150559 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -51.559 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: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -592.395846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.771544 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.011 local terms energy: -160.248213 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.033 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -586.204350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.204350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863731 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.009 local terms energy: -159.651509 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.759 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: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -571.911647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.911647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.065442 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.001 local terms energy: -137.307921 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -560.941583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.941583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086681 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.002 local terms energy: -142.076663 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -548.256223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.256223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.743237 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.002 local terms energy: -135.533513 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -501.296735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.296735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.922758 (E_RNA) where: Base-Base interactions energy: -365.015 where: short stacking energy: -133.846 Base-Backbone interact. energy: 2.751 local terms energy: -139.658746 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -484.971491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.971491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.400478 (E_RNA) where: Base-Base interactions energy: -364.132 where: short stacking energy: -129.318 Base-Backbone interact. energy: 1.683 local terms energy: -123.951085 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -602.289394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.488895 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.006 local terms energy: -164.068529 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -604.329815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.329815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411453 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.009 local terms energy: -164.627763 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -591.599912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732147 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.004 local terms energy: -151.923637 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -50.788 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -584.105354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.508445 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.131 local terms energy: -161.949611 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -584.177427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495787 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.010 local terms energy: -150.174587 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -572.424572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.903447 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.012 local terms energy: -155.108862 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -569.475068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.475068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643283 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.007 local terms energy: -152.239282 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -543.918931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.918931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491755 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.214 local terms energy: -131.609932 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -47.334 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -494.005899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.005899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.801567 (E_RNA) where: Base-Base interactions energy: -375.098 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.336 local terms energy: -121.367863 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 2.796 (S_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: -486.248449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.248449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.324810 (E_RNA) where: Base-Base interactions energy: -362.994 where: short stacking energy: -138.410 Base-Backbone interact. energy: 0.856 local terms energy: -126.186741 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -37.530 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: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -606.311128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.311128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.498777 (E_RNA) where: Base-Base interactions energy: -442.757 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.003 local terms energy: -163.955710 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -600.169222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.169222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.287002 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.004 local terms energy: -157.515376 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -50.906 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: 271 Temperature: 1.000000 Total energy: -599.232770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.232770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603680 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.001 local terms energy: -166.380997 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -586.184406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272196 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.015 local terms energy: -152.330112 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -585.319571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.319571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029757 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.011 local terms energy: -154.543074 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -571.009316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.009316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400977 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.289 local terms energy: -145.851103 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -561.064612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.064612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.332176 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.318 local terms energy: -146.663258 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -543.665805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.665805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107301 (E_RNA) where: Base-Base interactions energy: -385.919 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.376 local terms energy: -157.811891 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -485.053743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.053743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.371824 (E_RNA) where: Base-Base interactions energy: -358.179 where: short stacking energy: -127.987 Base-Backbone interact. energy: 0.632 local terms energy: -128.825441 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -35.721 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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -493.343242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.343242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.966678 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -138.658 Base-Backbone interact. energy: 1.440 local terms energy: -126.150759 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -35.581 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -611.736925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.736925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.936302 (E_RNA) where: Base-Base interactions energy: -452.285 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.002 local terms energy: -159.649150 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.302 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -597.632072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.632072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856944 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.153 local terms energy: -161.715393 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -51.224 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -602.993631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.993631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.293437 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.001 local terms energy: -159.222062 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -585.456118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.456118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691230 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.230 local terms energy: -154.443418 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -582.984978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103409 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.001 local terms energy: -148.976472 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.069 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -579.322236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.445592 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.001 local terms energy: -151.241124 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -549.384655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.384655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.051676 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.001 local terms energy: -152.831646 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -48.422 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -559.975858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.975858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805397 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.042 local terms energy: -136.339716 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -47.010 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -483.344161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.344161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.089621 (E_RNA) where: Base-Base interactions energy: -364.382 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.400 local terms energy: -120.308014 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -491.139670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.139670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.794848 (E_RNA) where: Base-Base interactions energy: -370.271 where: short stacking energy: -139.906 Base-Backbone interact. energy: 1.901 local terms energy: -126.424472 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -36.684 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: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -609.223482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.371858 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.001 local terms energy: -168.979117 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -603.075873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345413 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.005 local terms energy: -165.706354 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -599.023492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.023492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176175 (E_RNA) where: Base-Base interactions energy: -444.055 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.004 local terms energy: -155.116729 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.593 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: 273 Temperature: 1.050000 Total energy: -595.315516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.315516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540475 (E_RNA) where: Base-Base interactions energy: -443.492 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.157 local terms energy: -151.890765 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.607 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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -576.963111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.963111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067421 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.001 local terms energy: -150.579001 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -579.831446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.831446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001485 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.001 local terms energy: -149.546809 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -567.797348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.797348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.073947 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.003 local terms energy: -151.220325 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -572.519471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.519471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.186017 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.000 local terms energy: -152.015811 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -51.409 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -479.977804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.977804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.761773 (E_RNA) where: Base-Base interactions energy: -355.858 where: short stacking energy: -134.124 Base-Backbone interact. energy: 6.237 local terms energy: -132.140453 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.784 (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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -488.700541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.700541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.861722 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -135.267 Base-Backbone interact. energy: 1.953 local terms energy: -129.985588 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -610.989884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.989884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188127 (E_RNA) where: Base-Base interactions energy: -444.245 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.002 local terms energy: -166.941734 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -52.121 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: 274 Temperature: 0.950000 Total energy: -600.869176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.869176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902659 (E_RNA) where: Base-Base interactions energy: -437.774 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.001 local terms energy: -165.189893 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -597.518044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.518044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.946412 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.002 local terms energy: -156.964806 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -51.412 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: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -582.732653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285533 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.049 local terms energy: -155.941479 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -51.536 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -583.251641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460414 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.123 local terms energy: -154.051671 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.898 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -563.730008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.730008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938652 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.004 local terms energy: -149.844641 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -575.141275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250148 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.004 local terms energy: -155.267984 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -567.056453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.227774 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.001 local terms energy: -148.130295 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.312 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -488.394898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.394898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.048403 (E_RNA) where: Base-Base interactions energy: -365.957 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.547 local terms energy: -125.544861 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -485.373298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.373298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.806392 (E_RNA) where: Base-Base interactions energy: -369.104 where: short stacking energy: -133.557 Base-Backbone interact. energy: 5.503 local terms energy: -127.205318 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 5.433 (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: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -608.030596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.030596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.258376 (E_RNA) where: Base-Base interactions energy: -446.923 where: short stacking energy: -174.405 Base-Backbone interact. energy: -0.122 local terms energy: -162.017658 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -604.475257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.475257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.256595 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.021 local terms energy: -169.772161 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -599.139881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.139881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.591555 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.002 local terms energy: -164.824405 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.572 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: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -589.958449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.958449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.363865 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.123 local terms energy: -164.875554 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -580.923541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.923541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207650 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.012 local terms energy: -152.669641 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -580.841074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.841074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.099589 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.001 local terms energy: -150.030551 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -51.570 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -566.924372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.280608 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.009 local terms energy: -144.337221 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.839 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -559.591860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.591860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.186559 (E_RNA) where: Base-Base interactions energy: -413.789 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.008 local terms energy: -146.389359 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -494.364686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.364686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.448845 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -146.416 Base-Backbone interact. energy: 0.025 local terms energy: -121.555114 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -512.651085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.651085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.595963 (E_RNA) where: Base-Base interactions energy: -370.165 where: short stacking energy: -136.394 Base-Backbone interact. energy: -0.926 local terms energy: -142.505564 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -43.340 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: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -610.837428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.837428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946873 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.000 local terms energy: -173.926943 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -608.610682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.692130 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.008 local terms energy: -169.761087 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -593.591009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.803871 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.013 local terms energy: -167.204717 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -604.784018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.784018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.368678 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.006 local terms energy: -161.803854 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.402 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -585.443062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820253 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.017 local terms energy: -150.593779 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -573.323932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.323932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430100 (E_RNA) where: Base-Base interactions energy: -422.187 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.037 local terms energy: -152.227225 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -564.695041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.695041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.960550 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.012 local terms energy: -148.330798 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.890 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -555.682057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.682057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201046 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -164.770 Base-Backbone interact. energy: 0.955 local terms energy: -136.460103 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -48.303 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: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -516.272211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.272211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.540080 (E_RNA) where: Base-Base interactions energy: -396.732 where: short stacking energy: -144.462 Base-Backbone interact. energy: 0.620 local terms energy: -120.428529 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -491.290628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.290628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.612893 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -138.720 Base-Backbone interact. energy: 0.881 local terms energy: -134.454688 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -34.713 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -605.575174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.575174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.755248 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.124 local terms energy: -162.131045 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -606.968438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.968438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299156 (E_RNA) where: Base-Base interactions energy: -443.716 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.001 local terms energy: -163.724256 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -597.368190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992891 (E_RNA) where: Base-Base interactions energy: -441.404 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.001 local terms energy: -156.587902 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.759 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: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -596.814204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.814204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292641 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.003 local terms energy: -161.344190 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -579.800347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190810 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.000 local terms energy: -155.986943 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -578.986666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.178800 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.001 local terms energy: -144.805417 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -49.963 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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -579.542691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314278 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.049 local terms energy: -154.822105 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -566.511940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.511940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.642001 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -146.836982 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -496.719946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.719946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.973589 (E_RNA) where: Base-Base interactions energy: -366.988 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.375 local terms energy: -130.610056 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -38.458 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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -483.672878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.672878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.216184 (E_RNA) where: Base-Base interactions energy: -354.993 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.497 local terms energy: -130.725733 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -611.350504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.350504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.428317 (E_RNA) where: Base-Base interactions energy: -448.049 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.002 local terms energy: -163.694558 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -595.667062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020487 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.001 local terms energy: -156.274695 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -589.688937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720585 (E_RNA) where: Base-Base interactions energy: -436.670 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.285 local terms energy: -152.765467 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -51.869 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: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -590.896400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080588 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.056 local terms energy: -156.142007 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.150 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -569.909325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.344287 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.564 local terms energy: -147.645831 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.914 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: 278 Temperature: 1.150000 Total energy: -582.724462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.724462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.868052 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.004 local terms energy: -150.441409 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -52.477 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -579.067894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481674 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.000 local terms energy: -152.819969 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.434 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -563.269314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.269314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579605 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.003 local terms energy: -150.725589 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -494.742281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.742281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.927943 (E_RNA) where: Base-Base interactions energy: -366.988 where: short stacking energy: -135.534 Base-Backbone interact. energy: 0.162 local terms energy: -130.101761 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -35.832 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: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -505.130672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.130672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.899066 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -139.097 Base-Backbone interact. energy: 6.220 local terms energy: -130.230192 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -40.773 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: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -611.885416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.885416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.119114 (E_RNA) where: Base-Base interactions energy: -447.101 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.289 local terms energy: -164.729352 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -607.259441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.259441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.471953 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.002 local terms energy: -166.878822 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.213 (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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -583.414635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919393 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.002 local terms energy: -162.298274 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -591.575061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195970 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.002 local terms energy: -166.502025 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -49.095 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -586.860427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.860427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253173 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.002 local terms energy: -159.166205 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.612 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -577.503447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.503447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845559 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.004 local terms energy: -154.270711 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -49.544 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -577.300175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700039 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.000 local terms energy: -154.508443 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -554.961428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.961428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423879 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.001 local terms energy: -146.796200 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -50.155 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -494.907623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.907623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.531263 (E_RNA) where: Base-Base interactions energy: -367.614 where: short stacking energy: -140.199 Base-Backbone interact. energy: 4.194 local terms energy: -133.111807 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 1.624 (S_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: 279 Temperature: 1.350000 Total energy: -512.123070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.123070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.420616 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -138.171 Base-Backbone interact. energy: -1.372 local terms energy: -144.323037 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -607.830211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.050095 (E_RNA) where: Base-Base interactions energy: -446.451 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.242 local terms energy: -161.357483 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -602.962286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.962286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.175922 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.003 local terms energy: -165.258705 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -592.486417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677426 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -176.088 Base-Backbone interact. energy: -0.007 local terms energy: -154.502823 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -584.614362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.614362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008991 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.003 local terms energy: -153.208965 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -586.232966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377494 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.006 local terms energy: -158.189787 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -576.052920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.052920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.515239 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.001 local terms energy: -149.972730 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -567.858501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.858501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.918045 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -154.673 Base-Backbone interact. energy: 0.849 local terms energy: -154.406483 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -568.973000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165852 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.239 local terms energy: -148.867003 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -511.086731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.086731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.822761 (E_RNA) where: Base-Base interactions energy: -392.229 where: short stacking energy: -143.334 Base-Backbone interact. energy: 4.730 local terms energy: -124.323623 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -481.030897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.030897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407515 (E_RNA) where: Base-Base interactions energy: -358.973 where: short stacking energy: -140.733 Base-Backbone interact. energy: 2.085 local terms energy: -129.519180 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -609.192224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.192224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584626 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.028 local terms energy: -173.805237 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -51.968 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -600.699603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914239 (E_RNA) where: Base-Base interactions energy: -434.092 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.020 local terms energy: -166.802239 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -587.197713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.197713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403339 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.009 local terms energy: -156.163904 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -597.586688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.714827 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.008 local terms energy: -159.967525 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -585.806443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.806443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016684 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.005 local terms energy: -158.273891 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -570.041022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352347 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.167 local terms energy: -152.959499 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -564.174164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.174164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.518741 (E_RNA) where: Base-Base interactions energy: -423.374 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -141.143516 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -47.810 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: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -508.154768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.154768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.602441 (E_RNA) where: Base-Base interactions energy: -376.862 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.571 local terms energy: -131.169236 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -560.514957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.514957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.727760 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.001 local terms energy: -143.844177 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -47.315 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -491.269656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.269656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.421199 (E_RNA) where: Base-Base interactions energy: -355.206 where: short stacking energy: -128.857 Base-Backbone interact. energy: -0.176 local terms energy: -138.038769 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 2.152 (S_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: 282 Temperature: 0.900000 Total energy: -604.858267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.858267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.009292 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.000 local terms energy: -162.594481 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -602.307481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.307481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.475599 (E_RNA) where: Base-Base interactions energy: -442.674 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.003 local terms energy: -159.797776 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -596.515494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.668433 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.002 local terms energy: -162.121284 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -588.102492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.165323 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.012 local terms energy: -154.724219 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -585.995282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.634835 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.000 local terms energy: -165.680230 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -579.226378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.226378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.442366 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.002 local terms energy: -153.607855 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -567.933648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445734 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.001 local terms energy: -146.633555 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.251 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -510.335735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.759505 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -138.180 Base-Backbone interact. energy: -0.073 local terms energy: -130.930758 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -36.482 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: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -558.435825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.435825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.752676 (E_RNA) where: Base-Base interactions energy: -417.045 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.005 local terms energy: -141.702822 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -476.785773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.785773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.158852 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.109 local terms energy: -120.876135 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -615.796922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.796922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.983790 (E_RNA) where: Base-Base interactions energy: -448.065 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.001 local terms energy: -168.006026 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.113718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.113718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253673 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.413 local terms energy: -160.265265 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -592.973794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.973794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.995923 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.018 local terms energy: -155.288193 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -593.907395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.907395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.551232 (E_RNA) where: Base-Base interactions energy: -436.036 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.244 local terms energy: -158.271120 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.566 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -577.753204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.186597 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.007 local terms energy: -148.741650 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -575.817664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.062554 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.001 local terms energy: -156.126300 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -562.280127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.280127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.916053 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.001 local terms energy: -141.159655 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -47.605 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -562.478794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.478794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.676430 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.003 local terms energy: -146.033364 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -51.237 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -498.643241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.643241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039872 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -133.082 Base-Backbone interact. energy: 7.703 local terms energy: -135.620161 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -470.353819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.353819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.677460 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -125.643 Base-Backbone interact. energy: -0.443 local terms energy: -126.644898 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -606.950904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.950904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083497 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.001 local terms energy: -164.969889 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.760 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -599.181311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.181311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.490864 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -173.834 Base-Backbone interact. energy: -0.123 local terms energy: -161.777421 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.938 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -596.627378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828187 (E_RNA) where: Base-Base interactions energy: -441.187 where: short stacking energy: -175.741 Base-Backbone interact. energy: -0.006 local terms energy: -155.893106 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -583.302432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.302432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496573 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.012 local terms energy: -162.846770 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.796 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -583.861900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.861900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.291866 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.001 local terms energy: -160.886494 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -581.269581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.269581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429746 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.010 local terms energy: -155.381010 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.448 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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -578.563484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.563484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.286321 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.075 local terms energy: -169.278487 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -578.340894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054456 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.422 local terms energy: -154.831800 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.966 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: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -478.988627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.988627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.772609 (E_RNA) where: Base-Base interactions energy: -355.034 where: short stacking energy: -125.283 Base-Backbone interact. energy: 0.292 local terms energy: -127.030167 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -35.394 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -490.232826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.232826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.113922 (E_RNA) where: Base-Base interactions energy: -370.000 where: short stacking energy: -142.731 Base-Backbone interact. energy: 3.296 local terms energy: -124.410588 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -607.658556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.658556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783400 (E_RNA) where: Base-Base interactions energy: -443.244 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.001 local terms energy: -165.001904 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -604.780863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.013289 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.241 local terms energy: -165.814536 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -600.367604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.456602 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.002 local terms energy: -160.792542 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -586.835755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.835755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905274 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.045 local terms energy: -155.237772 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -582.130966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677069 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.285 local terms energy: -155.387669 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -49.651 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: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -577.760975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117017 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.005 local terms energy: -150.484260 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -578.327095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.327095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.541469 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.001 local terms energy: -157.392829 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -507.840085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.840085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617624 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -137.771 Base-Backbone interact. energy: 1.704 local terms energy: -132.258601 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -568.198305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.549424 (E_RNA) where: Base-Base interactions energy: -414.629 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.212 local terms energy: -153.709250 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -48.799 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -505.968972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.968972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.955533 (E_RNA) where: Base-Base interactions energy: -377.003 where: short stacking energy: -138.332 Base-Backbone interact. energy: -1.016 local terms energy: -130.936428 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -604.173952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.173952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437951 (E_RNA) where: Base-Base interactions energy: -443.542 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.044 local terms energy: -160.852455 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -606.318700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.318700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.392468 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.122 local terms energy: -163.785549 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -50.426 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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -593.447591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537794 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.014 local terms energy: -161.052100 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -52.175 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -594.465309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.521861 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.061 local terms energy: -154.656765 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.885 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: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -580.103485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.103485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528947 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.060 local terms energy: -147.653764 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -577.968392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.968392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342410 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.001 local terms energy: -156.243318 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.804 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -575.706007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.706007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898921 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.002 local terms energy: -156.783715 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -506.774722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.774722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.816743 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -146.395 Base-Backbone interact. energy: 1.817 local terms energy: -128.916031 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -554.282572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.099953 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.007 local terms energy: -144.403429 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -492.768414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.768414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.202781 (E_RNA) where: Base-Base interactions energy: -359.474 where: short stacking energy: -133.721 Base-Backbone interact. energy: -0.133 local terms energy: -134.790556 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -605.645993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.645993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.931236 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.002 local terms energy: -168.716825 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -47.644 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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -595.622122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090206 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.001 local terms energy: -166.416400 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -598.126815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.126815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.285627 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.000 local terms energy: -163.266772 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -595.159111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521971 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.004 local terms energy: -159.054138 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -579.954300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210486 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -166.723 Base-Backbone interact. energy: 0.115 local terms energy: -150.816870 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -579.414891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.414891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.837821 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.004 local terms energy: -164.609167 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -574.572167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.411273 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.002 local terms energy: -150.783771 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -562.196219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.196219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457176 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.084 local terms energy: -141.100657 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -48.070 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -511.324229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.324229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.827459 (E_RNA) where: Base-Base interactions energy: -384.265 where: short stacking energy: -146.109 Base-Backbone interact. energy: 1.854 local terms energy: -129.416266 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -40.075 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -496.862141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.862141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.854730 (E_RNA) where: Base-Base interactions energy: -375.589 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.302 local terms energy: -124.144504 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -607.158941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.158941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.379086 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.042 local terms energy: -165.268154 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -597.292129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.292129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.437060 (E_RNA) where: Base-Base interactions energy: -445.912 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.001 local terms energy: -151.523982 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.379 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: 288 Temperature: 1.000000 Total energy: -616.717552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.717552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.026713 (E_RNA) where: Base-Base interactions energy: -451.316 where: short stacking energy: -175.219 Base-Backbone interact. energy: -0.172 local terms energy: -165.538961 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.613 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -580.713649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909116 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.001 local terms energy: -156.604899 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -600.347800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.347800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.597941 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.239 local terms energy: -160.220902 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -564.832592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.079425 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.239 local terms energy: -148.336437 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -567.047708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.047708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394075 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.787 local terms energy: -145.352486 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -574.064350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.064350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.405581 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.576 local terms energy: -160.430918 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -494.544798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.544798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.204544 (E_RNA) where: Base-Base interactions energy: -365.493 where: short stacking energy: -130.605 Base-Backbone interact. energy: 0.105 local terms energy: -129.816210 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -489.797670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.797670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354626 (E_RNA) where: Base-Base interactions energy: -363.733 where: short stacking energy: -138.818 Base-Backbone interact. energy: 1.151 local terms energy: -129.730923 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -605.649773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.649773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886899 (E_RNA) where: Base-Base interactions energy: -438.103 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.000 local terms energy: -169.431049 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -601.369763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.369763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421618 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.002 local terms energy: -163.949485 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -596.978813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.054816 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.241 local terms energy: -157.556710 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -582.907282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.907282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.665307 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.156 local terms energy: -155.699850 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -588.061886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.263863 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.001 local terms energy: -153.279213 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -570.999050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242671 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.001 local terms energy: -142.842081 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -568.669364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.669364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.809290 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.001 local terms energy: -145.564171 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -568.289663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.870049 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.004 local terms energy: -145.350269 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -516.366722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.366722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.334146 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -145.817 Base-Backbone interact. energy: 1.482 local terms energy: -131.318148 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -39.850 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -487.406989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.641131 (E_RNA) where: Base-Base interactions energy: -361.258 where: short stacking energy: -136.608 Base-Backbone interact. energy: 0.026 local terms energy: -131.187321 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -611.879529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.879529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104068 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.002 local terms energy: -172.188300 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -597.380469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605058 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.002 local terms energy: -159.054540 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.138 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: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -598.628780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.628780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.888207 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.001 local terms energy: -161.062252 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -580.935697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.935697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981499 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.280 local terms energy: -146.394211 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -49.473 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: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -591.696434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896767 (E_RNA) where: Base-Base interactions energy: -429.164 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.003 local terms energy: -162.729935 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.279 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -573.134331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238021 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.005 local terms energy: -154.528392 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -47.267 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: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -571.346529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.346529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.756199 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.003 local terms energy: -147.420462 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -53.070 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: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -560.551889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850426 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.004 local terms energy: -149.619290 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.299 (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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -504.395606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.395606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.879279 (E_RNA) where: Base-Base interactions energy: -379.904 where: short stacking energy: -141.315 Base-Backbone interact. energy: -1.098 local terms energy: -123.877085 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -41.708 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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -490.400462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.495903 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -136.620 Base-Backbone interact. energy: 0.260 local terms energy: -122.896187 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -613.394219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.394219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.947540 (E_RNA) where: Base-Base interactions energy: -436.481 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.343 local terms energy: -177.123500 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -610.135742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.135742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.447210 (E_RNA) where: Base-Base interactions energy: -449.364 where: short stacking energy: -176.427 Base-Backbone interact. energy: -0.000 local terms energy: -161.479875 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -597.422148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825245 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -166.547 Base-Backbone interact. energy: 0.280 local terms energy: -169.428367 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -589.223164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441318 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.001 local terms energy: -155.959280 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -52.017 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -571.079145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242538 (E_RNA) where: Base-Base interactions energy: -427.743 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.005 local terms energy: -143.493779 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -47.070 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -581.795732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.795732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156038 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.002 local terms energy: -154.866584 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -559.958745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.958745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.357789 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.185 local terms energy: -145.592661 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -515.621130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.621130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.391730 (E_RNA) where: Base-Base interactions energy: -379.420 where: short stacking energy: -137.376 Base-Backbone interact. energy: -0.280 local terms energy: -136.691846 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -554.662246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.662246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.860631 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.003 local terms energy: -135.423976 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -478.472196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.472196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.869257 (E_RNA) where: Base-Base interactions energy: -365.741 where: short stacking energy: -134.121 Base-Backbone interact. energy: 0.385 local terms energy: -115.858840 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.853869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.853869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.987913 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.001 local terms energy: -165.320101 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -603.794860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.794860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.102899 (E_RNA) where: Base-Base interactions energy: -444.545 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.001 local terms energy: -160.544196 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -601.411755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.513203 (E_RNA) where: Base-Base interactions energy: -447.595 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.002 local terms energy: -155.063082 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -579.658481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.658481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864521 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -165.147 Base-Backbone interact. energy: 0.095 local terms energy: -152.553379 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -578.737702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884527 (E_RNA) where: Base-Base interactions energy: -435.573 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.002 local terms energy: -143.309742 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -582.007489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.142097 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.000 local terms energy: -151.223709 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -570.690927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.690927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005901 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.125 local terms energy: -147.680838 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -48.837 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -513.947224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.947224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.010100 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -139.183 Base-Backbone interact. energy: 0.844 local terms energy: -137.721201 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -554.591445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.591445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833904 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.002 local terms energy: -142.845811 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -481.546000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.546000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.339286 (E_RNA) where: Base-Base interactions energy: -355.325 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.340 local terms energy: -128.674326 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -608.483595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.483595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.676981 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.002 local terms energy: -171.409678 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -620.748198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.748198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.041435 (E_RNA) where: Base-Base interactions energy: -444.132 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.017 local terms energy: -176.892400 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -592.217110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.483379 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.239 local terms energy: -163.996106 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -589.261551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.261551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.630581 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.001 local terms energy: -152.807927 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -582.410412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.562524 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.001 local terms energy: -154.808655 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.128 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: 293 Temperature: 1.150000 Total energy: -587.669125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.669125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.927341 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.001 local terms energy: -159.819834 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -559.270330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.270330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620331 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.049 local terms energy: -141.012298 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -557.863957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.863957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216934 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.010 local terms energy: -143.168268 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -536.023735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.023735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.659237 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -149.322 Base-Backbone interact. energy: 2.741 local terms energy: -145.575386 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -41.349 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -486.808391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.808391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.079223 (E_RNA) where: Base-Base interactions energy: -362.380 where: short stacking energy: -133.600 Base-Backbone interact. energy: 2.788 local terms energy: -129.487209 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 2.271 (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: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -598.793605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.993183 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.001 local terms energy: -156.583508 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -603.120603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.120603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.668390 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.005 local terms energy: -164.235370 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -52.065 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: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -595.511396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.511396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.702581 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.000 local terms energy: -158.987565 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -584.680087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027649 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.182 local terms energy: -161.051793 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -594.021626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.021626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231490 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.760535 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -566.441619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624600 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.030 local terms energy: -142.890454 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -566.301983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.593630 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.046 local terms energy: -149.097977 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -47.279 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -560.497204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.836973 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.005 local terms energy: -136.773828 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -508.700803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.700803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.709738 (E_RNA) where: Base-Base interactions energy: -376.778 where: short stacking energy: -140.671 Base-Backbone interact. energy: 1.290 local terms energy: -135.601981 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -505.535755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.535755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.078237 (E_RNA) where: Base-Base interactions energy: -375.642 where: short stacking energy: -138.257 Base-Backbone interact. energy: -0.049 local terms energy: -131.386902 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -35.459 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -599.583804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.583804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.919915 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.813 local terms energy: -155.036653 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.870 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -602.164399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.164399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353556 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.003 local terms energy: -158.611633 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.903 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -602.908524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.908524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.999704 (E_RNA) where: Base-Base interactions energy: -439.295 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.002 local terms energy: -163.702298 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -596.745300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.745300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.877876 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.001 local terms energy: -157.596502 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -585.519545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.519545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.937066 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.001 local terms energy: -155.029588 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -574.427438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.427438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.293079 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.022 local terms energy: -162.591737 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. 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: -561.683205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.683205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.988567 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.001 local terms energy: -140.007338 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -48.536 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: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -555.728738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.427266 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.162 local terms energy: -146.782024 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -509.408726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.408726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.571260 (E_RNA) where: Base-Base interactions energy: -377.480 where: short stacking energy: -146.938 Base-Backbone interact. energy: 0.283 local terms energy: -134.510539 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -485.749400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.749400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.205258 (E_RNA) where: Base-Base interactions energy: -376.684 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.024 local terms energy: -111.497683 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -608.402353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.402353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.717914 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.587 local terms energy: -172.458313 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -595.509220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.526038 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.003 local terms energy: -154.635825 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -595.240212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.240212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.516516 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.001 local terms energy: -168.651746 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -590.435582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.754214 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.003 local terms energy: -157.744677 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -48.596 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: 296 Temperature: 1.100000 Total energy: -567.242973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.372711 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.014 local terms energy: -137.428975 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -576.780868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961672 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.007 local terms energy: -149.468332 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -569.338344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.338344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.843891 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.002 local terms energy: -151.301009 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.993 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: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -557.592722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.914070 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.002 local terms energy: -136.347703 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -492.539119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.539119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.809016 (E_RNA) where: Base-Base interactions energy: -366.497 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.079 local terms energy: -129.407212 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 2.270 (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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -444.295716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.295716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.144920 (E_RNA) where: Base-Base interactions energy: -338.820 where: short stacking energy: -130.113 Base-Backbone interact. energy: -0.109 local terms energy: -110.216261 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -608.987083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.987083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315523 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.001 local terms energy: -167.565065 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -591.205429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.526405 (E_RNA) where: Base-Base interactions energy: -436.251 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.003 local terms energy: -155.438724 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -601.571374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.873555 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.000 local terms energy: -172.926142 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -592.646419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854113 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.298 local terms energy: -151.297064 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -50.343 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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -569.650038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.943859 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.002 local terms energy: -147.187995 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.781 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: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -565.408962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.408962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810185 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.021 local terms energy: -148.920535 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -49.352 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -576.787233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.787233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096932 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.049 local terms energy: -154.277817 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -564.878163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.340647 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.316 local terms energy: -145.166635 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -50.408 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -497.176626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.176626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.665078 (E_RNA) where: Base-Base interactions energy: -373.129 where: short stacking energy: -135.017 Base-Backbone interact. energy: 0.844 local terms energy: -126.487169 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -456.560449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.560449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.348019 (E_RNA) where: Base-Base interactions energy: -354.538 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.078 local terms energy: -105.732505 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -604.884325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.884325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954020 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.001 local terms energy: -171.567665 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -593.568653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.848346 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.012 local terms energy: -155.001453 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -596.921088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.921088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.070300 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.003 local terms energy: -167.136401 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.989 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -588.740624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.740624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016466 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.002 local terms energy: -160.166859 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -571.114180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.114180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414069 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.017 local terms energy: -138.177124 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -581.229147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.531240 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.001 local terms energy: -146.935912 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -568.894307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032034 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.002 local terms energy: -143.853177 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -568.731356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.156580 (E_RNA) where: Base-Base interactions energy: -416.937 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.001 local terms energy: -152.218447 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -49.771 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -467.345336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.345336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.222322 (E_RNA) where: Base-Base interactions energy: -352.488 where: short stacking energy: -126.567 Base-Backbone interact. energy: 1.931 local terms energy: -119.153847 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -514.069740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.069740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.511330 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.002 local terms energy: -124.167596 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -44.235 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -603.756003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.756003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.929621 (E_RNA) where: Base-Base interactions energy: -443.107 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.741 local terms energy: -160.415573 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -602.582402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.582402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768675 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -171.323 Base-Backbone interact. energy: 0.060 local terms energy: -161.109386 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -596.156086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556987 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.281 local terms energy: -159.839551 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -580.753749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.753749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.043886 (E_RNA) where: Base-Base interactions energy: -430.855 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.002 local terms energy: -150.187560 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -591.208070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371427 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.002 local terms energy: -163.563964 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.940 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -561.995605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.995605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.373648 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.002 local terms energy: -138.141414 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -47.771 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -573.888458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251300 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.002 local terms energy: -151.426039 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.461 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -573.432417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452513 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.043 local terms energy: -157.569243 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -50.800 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -490.204463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.204463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376959 (E_RNA) where: Base-Base interactions energy: -378.167 where: short stacking energy: -140.689 Base-Backbone interact. energy: 0.743 local terms energy: -118.397840 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -519.756474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.756474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.246306 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.008 local terms energy: -132.950945 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -602.642433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.642433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650887 (E_RNA) where: Base-Base interactions energy: -449.026 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.007 local terms energy: -153.618261 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -47.797 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -592.134736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.199228 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.003 local terms energy: -150.046600 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -599.007959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.439838 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.002 local terms energy: -163.547323 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -577.406068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.018660 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.001 local terms energy: -147.245257 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -580.479105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.479105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.815812 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.016 local terms energy: -148.203111 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -572.202878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.202878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.511451 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.003 local terms energy: -146.584014 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -577.410284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.960512 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.002 local terms energy: -155.820720 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -561.318717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.318717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.595212 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.279 local terms energy: -147.603056 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -515.658948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.658948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.588728 (E_RNA) where: Base-Base interactions energy: -384.536 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.101 local terms energy: -131.951637 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -460.984795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.773104 (E_RNA) where: Base-Base interactions energy: -348.419 where: short stacking energy: -131.446 Base-Backbone interact. energy: 1.527 local terms energy: -116.881182 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -605.789018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.789018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.092601 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.333 local terms energy: -163.417039 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -610.438755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.438755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.578607 (E_RNA) where: Base-Base interactions energy: -446.771 where: short stacking energy: -170.841 Base-Backbone interact. energy: 0.001 local terms energy: -163.869395 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.140 (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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -591.004675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.178785 (E_RNA) where: Base-Base interactions energy: -434.522 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.015 local terms energy: -156.642190 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.075 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: 301 Temperature: 1.050000 Total energy: -586.689634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830641 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.001 local terms energy: -151.507825 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -49.392 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: 301 Temperature: 1.100000 Total energy: -574.210601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016254 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.001 local terms energy: -145.816097 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -573.539675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.539675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.876078 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.043 local terms energy: -147.929053 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -571.961257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.268474 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.291 local terms energy: -154.484367 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -568.265190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.265190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.764416 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.000 local terms energy: -147.130953 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -489.942464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.942464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.930129 (E_RNA) where: Base-Base interactions energy: -366.886 where: short stacking energy: -137.397 Base-Backbone interact. energy: -0.008 local terms energy: -125.832149 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -483.608946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.608946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.138803 (E_RNA) where: Base-Base interactions energy: -363.099 where: short stacking energy: -129.407 Base-Backbone interact. energy: 1.263 local terms energy: -123.302853 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 1.530 (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: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.879964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.879964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.063862 (E_RNA) where: Base-Base interactions energy: -452.213 where: short stacking energy: -176.241 Base-Backbone interact. energy: -0.001 local terms energy: -156.164314 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -604.168827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.445936 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.042 local terms energy: -164.441242 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -589.907854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.907854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158354 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.123 local terms energy: -157.708817 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -50.801 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -583.502401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.502401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632188 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.001 local terms energy: -154.386199 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -47.335 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.302950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.302950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718828 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.124 local terms energy: -151.347248 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.417 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: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -573.071264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726819 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.008 local terms energy: -147.577925 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -573.390361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.390361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597464 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -164.235 Base-Backbone interact. energy: 0.176 local terms energy: -150.023145 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -567.936780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.936780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.216682 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.125 local terms energy: -142.904421 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -490.429173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.429173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.726832 (E_RNA) where: Base-Base interactions energy: -373.310 where: short stacking energy: -137.301 Base-Backbone interact. energy: -0.012 local terms energy: -118.405222 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -480.216063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.216063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.756010 (E_RNA) where: Base-Base interactions energy: -351.641 where: short stacking energy: -132.734 Base-Backbone interact. energy: 1.705 local terms energy: -134.009038 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -606.631180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.631180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.923263 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.001 local terms energy: -165.701765 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -598.470346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.470346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553828 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.003 local terms energy: -156.395663 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -595.377253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.377253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677463 (E_RNA) where: Base-Base interactions energy: -447.662 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.001 local terms energy: -148.014645 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -591.568475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.568475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695403 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.000 local terms energy: -161.412771 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -575.564140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006128 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.002 local terms energy: -148.019739 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -584.878227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.878227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118817 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.002 local terms energy: -157.834532 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -567.827956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.827956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200812 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.002 local terms energy: -149.543443 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.743 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -570.770026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.770026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.464515 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.471 local terms energy: -151.596989 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -478.944426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.944426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.117088 (E_RNA) where: Base-Base interactions energy: -356.977 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.008 local terms energy: -125.132206 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -497.088010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.088010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.329998 (E_RNA) where: Base-Base interactions energy: -365.976 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.053 local terms energy: -131.300617 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -602.461096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.461096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710774 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.190 local terms energy: -163.493913 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -599.281377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.281377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633262 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.025 local terms energy: -156.839721 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -607.178964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.178964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.360455 (E_RNA) where: Base-Base interactions energy: -445.671 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.001 local terms energy: -161.688885 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -588.940511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.079590 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.001 local terms energy: -157.059476 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.016 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -577.171780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.171780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560853 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.001 local terms energy: -159.749345 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -580.218897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583515 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.005 local terms energy: -158.403816 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -578.059679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.059679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.156706 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.134 local terms energy: -147.009036 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -551.638515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.638515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.682202 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.167 local terms energy: -131.341380 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -46.383 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -469.840707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.840707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.543583 (E_RNA) where: Base-Base interactions energy: -356.159 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.064 local terms energy: -118.320733 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -468.362485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.362485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.847921 (E_RNA) where: Base-Base interactions energy: -355.432 where: short stacking energy: -136.222 Base-Backbone interact. energy: 1.036 local terms energy: -118.810522 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -600.845259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.845259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320023 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.004 local terms energy: -166.707884 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.053 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: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -598.941127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.096328 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.000 local terms energy: -158.016848 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -596.966538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226819 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -169.451 Base-Backbone interact. energy: 0.524 local terms energy: -159.941393 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -49.958 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -584.070422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.070422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293172 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.041 local terms energy: -154.008084 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -582.417612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.417612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.643144 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.000 local terms energy: -159.008740 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -573.522052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.522052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.799533 (E_RNA) where: Base-Base interactions energy: -422.769 where: short stacking energy: -162.637 Base-Backbone interact. energy: 0.161 local terms energy: -151.190805 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -572.674909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.674909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.028243 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.011 local terms energy: -143.051901 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -577.254936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379516 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.021 local terms energy: -153.908277 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -464.943775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.943775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.972756 (E_RNA) where: Base-Base interactions energy: -342.298 where: short stacking energy: -128.243 Base-Backbone interact. energy: -0.027 local terms energy: -128.827495 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -469.039459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.039459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.329704 (E_RNA) where: Base-Base interactions energy: -344.201 where: short stacking energy: -132.553 Base-Backbone interact. energy: 0.429 local terms energy: -127.558597 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -38.599 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -603.244909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.481236 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.616 local terms energy: -166.756232 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -50.512 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: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -599.499747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673553 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.002 local terms energy: -157.299429 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -597.925623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041631 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.009 local terms energy: -161.751557 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -592.289362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.289362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523826 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.001 local terms energy: -164.771674 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -51.470 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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -584.445652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.445652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.063212 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.239 local terms energy: -156.998636 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -578.379382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.379382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.487507 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.010 local terms energy: -156.345604 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -574.871440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.871440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198465 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.001 local terms energy: -146.377320 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.327 (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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -550.067826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.067826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.580348 (E_RNA) where: Base-Base interactions energy: -398.155 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.127 local terms energy: -152.297907 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -483.275213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.275213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.102655 (E_RNA) where: Base-Base interactions energy: -354.204 where: short stacking energy: -134.155 Base-Backbone interact. energy: 6.248 local terms energy: -137.147025 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -461.601117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.601117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.712331 (E_RNA) where: Base-Base interactions energy: -348.257 where: short stacking energy: -125.522 Base-Backbone interact. energy: -0.213 local terms energy: -118.585222 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -604.230673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.230673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457333 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -173.671 Base-Backbone interact. energy: -0.003 local terms energy: -161.713158 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.425 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -611.594870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.594870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651164 (E_RNA) where: Base-Base interactions energy: -447.802 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.001 local terms energy: -163.991918 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -601.487657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739406 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.001 local terms energy: -167.655595 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.774 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: 307 Temperature: 1.050000 Total energy: -592.151872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.151872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.208616 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.002 local terms energy: -151.463902 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -51.869 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: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -573.640483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811891 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.004 local terms energy: -147.333807 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -586.717780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.717780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249220 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -174.663 Base-Backbone interact. energy: -0.001 local terms energy: -160.614142 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -571.777291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.093994 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.401 local terms energy: -146.822564 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -556.209290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.209290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644601 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -158.067 Base-Backbone interact. energy: 0.316 local terms energy: -144.368298 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -498.728975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.728975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.232717 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -142.120 Base-Backbone interact. energy: 0.689 local terms energy: -129.416630 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -457.921502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.314484 (E_RNA) where: Base-Base interactions energy: -339.496 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.061 local terms energy: -122.756735 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -608.666617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.666617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.901955 (E_RNA) where: Base-Base interactions energy: -443.329 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.156 local terms energy: -165.417032 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -593.328724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.328724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767183 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.004 local terms energy: -169.142972 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -593.849850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.141207 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.001 local terms energy: -165.460959 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.316 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -592.124939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.391982 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.283 local terms energy: -164.059556 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -583.863557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.379932 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.005 local terms energy: -158.694680 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -577.914194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.914194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.024982 (E_RNA) where: Base-Base interactions energy: -418.776 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.221 local terms energy: -159.027871 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -574.056107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.056107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318885 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -159.840 Base-Backbone interact. energy: 1.148 local terms energy: -153.581383 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -571.054781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.054781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.448156 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.000 local terms energy: -148.677667 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -467.831811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.831811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.022104 (E_RNA) where: Base-Base interactions energy: -350.838 where: short stacking energy: -139.312 Base-Backbone interact. energy: 1.550 local terms energy: -124.734147 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -487.737094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.737094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.527415 (E_RNA) where: Base-Base interactions energy: -369.168 where: short stacking energy: -137.751 Base-Backbone interact. energy: 0.377 local terms energy: -120.736245 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -41.010 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: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -605.578559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662753 (E_RNA) where: Base-Base interactions energy: -446.371 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.001 local terms energy: -159.290301 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -601.965315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121304 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.001 local terms energy: -158.406439 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -598.601383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679970 (E_RNA) where: Base-Base interactions energy: -447.964 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.001 local terms energy: -150.714633 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -590.470500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.470500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599828 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -174.524 Base-Backbone interact. energy: -0.000 local terms energy: -150.407983 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -575.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585537 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.002 local terms energy: -146.026544 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -585.714499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.714499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278302 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.005 local terms energy: -158.423435 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -567.456993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.677447 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.002 local terms energy: -151.411154 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.542 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: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -571.736275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884233 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.001 local terms energy: -152.303249 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -455.463016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.463016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.698780 (E_RNA) where: Base-Base interactions energy: -340.715 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.080 local terms energy: -118.902958 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -487.999820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.999820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.251353 (E_RNA) where: Base-Base interactions energy: -355.916 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.563 local terms energy: -135.772113 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 4.252 (S_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: 310 Temperature: 0.900000 Total energy: -604.799090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.069270 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.002 local terms energy: -170.761072 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -608.287977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.287977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577545 (E_RNA) where: Base-Base interactions energy: -444.822 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.059 local terms energy: -163.696766 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -596.246249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.474152 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.057 local terms energy: -161.739570 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.887 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -598.401795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.401795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632178 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.001 local terms energy: -163.118919 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -582.975725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552883 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.001 local terms energy: -162.680532 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -51.777 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -577.883986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.883986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047522 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.001 local terms energy: -148.968579 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -569.912569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007285 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.001 local terms energy: -143.456732 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.511 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -566.473663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.473663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.939168 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.591 local terms energy: -148.968873 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -499.117273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.117273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.691262 (E_RNA) where: Base-Base interactions energy: -371.500 where: short stacking energy: -133.382 Base-Backbone interact. energy: 6.401 local terms energy: -134.591860 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -39.649 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -454.249383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.249383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.697676 (E_RNA) where: Base-Base interactions energy: -343.003 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.059 local terms energy: -116.635317 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -35.650 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -601.638010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930233 (E_RNA) where: Base-Base interactions energy: -440.137 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.005 local terms energy: -161.787509 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -599.834199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.978084 (E_RNA) where: Base-Base interactions energy: -443.820 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.001 local terms energy: -156.157431 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -48.164 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -589.117171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469299 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.000 local terms energy: -155.284794 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.920 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: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -589.394678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.763415 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.005 local terms energy: -153.834103 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -586.211668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.211668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496981 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.001 local terms energy: -154.059592 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -568.636969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.636969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.883295 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.005 local terms energy: -148.460827 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -46.437 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -567.528375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.528375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903481 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.002 local terms energy: -142.939771 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -570.457196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.457196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.775573 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.018 local terms energy: -151.012895 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -50.892 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -497.530634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.530634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.115102 (E_RNA) where: Base-Base interactions energy: -373.446 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.058 local terms energy: -126.914030 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -458.174087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.174087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.569237 (E_RNA) where: Base-Base interactions energy: -342.021 where: short stacking energy: -133.006 Base-Backbone interact. energy: -1.128 local terms energy: -119.420216 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -602.336317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440288 (E_RNA) where: Base-Base interactions energy: -444.830 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.042 local terms energy: -157.568112 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -605.373626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744609 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -175.557 Base-Backbone interact. energy: -0.001 local terms energy: -163.886559 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -594.666972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.666972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.232326 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.004 local terms energy: -159.314607 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -589.968285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219081 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.003 local terms energy: -143.728512 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.196 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -601.081578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135337 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.002 local terms energy: -161.104127 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.826 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -573.662062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.662062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.351244 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.042 local terms energy: -146.612759 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.957 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: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -572.584928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326660 (E_RNA) where: Base-Base interactions energy: -414.695 where: short stacking energy: -158.701 Base-Backbone interact. energy: 0.043 local terms energy: -158.674872 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -565.697279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.697279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.889006 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.001 local terms energy: -144.317313 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -48.946 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: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -473.328022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.328022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.314278 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -127.918 Base-Backbone interact. energy: -0.387 local terms energy: -122.975857 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.986 (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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -470.877962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.877962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.682016 (E_RNA) where: Base-Base interactions energy: -354.617 where: short stacking energy: -138.620 Base-Backbone interact. energy: 5.196 local terms energy: -125.261356 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -599.455124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.619001 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.001 local terms energy: -160.779582 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -609.924886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.924886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.033184 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.007 local terms energy: -168.644457 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -600.389764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.546517 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.002 local terms energy: -164.272514 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.162 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: 313 Temperature: 1.050000 Total energy: -587.885775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099430 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.002 local terms energy: -161.120514 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -47.901 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -581.690120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172238 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -163.551 Base-Backbone interact. energy: 0.175 local terms energy: -161.849422 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -581.563510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.563510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645057 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.002 local terms energy: -147.216727 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -576.689626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559740 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.244 local terms energy: -154.731527 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -491.534390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.534390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.492620 (E_RNA) where: Base-Base interactions energy: -357.279 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.895 local terms energy: -137.318455 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -540.222574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.222574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.031318 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.004 local terms energy: -127.674755 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -44.937 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -475.307235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.307235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.777843 (E_RNA) where: Base-Base interactions energy: -340.891 where: short stacking energy: -127.055 Base-Backbone interact. energy: -0.084 local terms energy: -136.802683 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -609.168733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.168733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361104 (E_RNA) where: Base-Base interactions energy: -448.484 where: short stacking energy: -174.619 Base-Backbone interact. energy: -0.010 local terms energy: -161.028594 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -592.124984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.435596 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.002 local terms energy: -157.092032 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -599.425575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.425575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580590 (E_RNA) where: Base-Base interactions energy: -450.935 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.001 local terms energy: -148.645052 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -596.462067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715130 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.008 local terms energy: -154.778004 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -573.618233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.618233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337080 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.006 local terms energy: -144.023296 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -596.043414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.043414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.565703 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.000 local terms energy: -163.001765 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -581.352905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.086795 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.004 local terms energy: -156.134132 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -49.336 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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -494.331909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.331909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.143366 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -129.651 Base-Backbone interact. energy: 2.324 local terms energy: -134.303086 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -533.710244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.710244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.966591 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.042 local terms energy: -125.284778 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -443.666828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.666828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.468509 (E_RNA) where: Base-Base interactions energy: -325.098 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.860 local terms energy: -119.510561 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -607.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.839374 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.122 local terms energy: -165.628905 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -595.355436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020937 (E_RNA) where: Base-Base interactions energy: -436.316 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.001 local terms energy: -159.704588 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -604.524134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.524134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.655739 (E_RNA) where: Base-Base interactions energy: -437.050 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.002 local terms energy: -167.604118 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -598.896183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.184013 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.002 local terms energy: -166.121627 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -603.282234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532994 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.094 local terms energy: -159.409840 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -575.131868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.851927 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.008 local terms energy: -143.007241 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -566.163780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414959 (E_RNA) where: Base-Base interactions energy: -413.411 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.005 local terms energy: -152.999152 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -563.156276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.156276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.290789 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.195 local terms energy: -142.893168 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -498.952054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.952054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.895193 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -141.810 Base-Backbone interact. energy: 0.189 local terms energy: -116.398280 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -474.524365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.524365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.700297 (E_RNA) where: Base-Base interactions energy: -348.088 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.055 local terms energy: -128.556738 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -601.176901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.339458 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.002 local terms energy: -159.998397 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.934 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: 316 Temperature: 0.950000 Total energy: -608.052987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.052987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.300232 (E_RNA) where: Base-Base interactions energy: -442.926 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.124 local terms energy: -165.250202 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -51.357 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -603.064777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204530 (E_RNA) where: Base-Base interactions energy: -440.651 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.001 local terms energy: -162.552787 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -596.612533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.612533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.837680 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.000 local terms energy: -163.853449 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.499 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -584.811623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.811623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968455 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.006 local terms energy: -154.486062 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -576.780984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.108221 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -165.213 Base-Backbone interact. energy: 1.108 local terms energy: -141.831855 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -563.427174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552735 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.182 local terms energy: -142.543122 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -555.925869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.925869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433229 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.290 local terms energy: -136.314540 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -504.843182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.843182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.101825 (E_RNA) where: Base-Base interactions energy: -372.553 where: short stacking energy: -143.662 Base-Backbone interact. energy: 0.071 local terms energy: -135.620188 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 3.259 (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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -470.167925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.167925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.899275 (E_RNA) where: Base-Base interactions energy: -339.984 where: short stacking energy: -122.684 Base-Backbone interact. energy: -0.320 local terms energy: -131.595913 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -610.970188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.970188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.151232 (E_RNA) where: Base-Base interactions energy: -445.275 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.042 local terms energy: -165.834595 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.502 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -608.153632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.153632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.234838 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.000 local terms energy: -170.741956 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -589.340217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.340217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609069 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.004 local terms energy: -159.875934 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -595.104126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.104126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.341323 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.044 local terms energy: -158.429765 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -585.192782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.192782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.240878 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.001 local terms energy: -150.214217 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -568.797078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.797078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.980782 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.002 local terms energy: -143.292299 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -567.467103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.775402 (E_RNA) where: Base-Base interactions energy: -416.401 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.150 local terms energy: -151.224384 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -45.332 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -559.144153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.445917 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.058 local terms energy: -139.155370 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -491.953484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.953484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241089 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.833 local terms energy: -117.569320 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 2.288 (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: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -461.593098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.593098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.249134 (E_RNA) where: Base-Base interactions energy: -362.259 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.167 local terms energy: -101.823477 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -611.542848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.694444 (E_RNA) where: Base-Base interactions energy: -448.536 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.001 local terms energy: -163.157745 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.169 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -606.634886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851422 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.001 local terms energy: -168.074068 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -51.438 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -605.362682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.362682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.566317 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.002 local terms energy: -169.124806 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -591.646115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241184 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.012 local terms energy: -161.406525 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -574.342176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.591750 (E_RNA) where: Base-Base interactions energy: -427.532 where: short stacking energy: -161.862 Base-Backbone interact. energy: 2.105 local terms energy: -151.212117 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -573.833364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.833364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.339060 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.002 local terms energy: -149.598964 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -569.346158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.912049 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.001 local terms energy: -154.367346 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -561.809699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.809699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517722 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.001 local terms energy: -144.282888 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.773 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: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -490.856084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.856084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.122198 (E_RNA) where: Base-Base interactions energy: -367.743 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.128 local terms energy: -125.251525 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -35.147 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -473.013471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.013471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.594495 (E_RNA) where: Base-Base interactions energy: -353.829 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.495 local terms energy: -120.270472 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -614.896043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.896043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.938012 (E_RNA) where: Base-Base interactions energy: -452.269 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.004 local terms energy: -162.665033 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -608.831129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.831129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127486 (E_RNA) where: Base-Base interactions energy: -447.682 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.292 local terms energy: -161.152796 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.223 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -597.132546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272690 (E_RNA) where: Base-Base interactions energy: -441.290 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.239 local terms energy: -155.743903 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -52.023 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: 319 Temperature: 1.050000 Total energy: -597.075665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320116 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.001 local terms energy: -170.060112 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -49.311 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: 319 Temperature: 1.100000 Total energy: -583.325190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.325190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.667019 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.004 local terms energy: -164.142121 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.342 (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: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -575.067841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.349189 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -162.471 Base-Backbone interact. energy: 0.312 local terms energy: -152.994108 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -563.419707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.419707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920508 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.241 local terms energy: -147.662342 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -550.232785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709308 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.118 local terms energy: -140.401471 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -459.139605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.139605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.035736 (E_RNA) where: Base-Base interactions energy: -348.263 where: short stacking energy: -128.927 Base-Backbone interact. energy: 0.420 local terms energy: -117.192124 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -492.990662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.990662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.532840 (E_RNA) where: Base-Base interactions energy: -379.758 where: short stacking energy: -138.937 Base-Backbone interact. energy: 0.656 local terms energy: -114.430994 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -35.854 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: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -610.376398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.376398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.672397 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.001 local terms energy: -170.580114 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -49.565 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -610.140843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.140843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.259859 (E_RNA) where: Base-Base interactions energy: -444.809 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.000 local terms energy: -165.450006 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -593.259273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.466293 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.045 local terms energy: -154.979827 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -593.239119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755218 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.290 local terms energy: -162.993699 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -51.540 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -580.123841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.123841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.770231 (E_RNA) where: Base-Base interactions energy: -423.807 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.076 local terms energy: -156.886600 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -51.392 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -564.618280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.618280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.709996 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.003 local terms energy: -149.376346 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -563.737878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.949608 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.002 local terms energy: -141.019619 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.197 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: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -564.147885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441377 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.047 local terms energy: -145.950879 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -506.591284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.366632 (E_RNA) where: Base-Base interactions energy: -369.578 where: short stacking energy: -131.421 Base-Backbone interact. energy: 0.995 local terms energy: -138.783743 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -41.149 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: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -463.962688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.962688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.376833 (E_RNA) where: Base-Base interactions energy: -345.108 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.424 local terms energy: -120.979550 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -621.300069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.300069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.426905 (E_RNA) where: Base-Base interactions energy: -446.220 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.001 local terms energy: -175.206213 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.562052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.562052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649871 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.002 local terms energy: -161.676795 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -597.508287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.508287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.165285 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.000 local terms energy: -163.517265 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -592.163404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.163404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.362421 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.246 local terms energy: -156.496514 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.725 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: 321 Temperature: 1.100000 Total energy: -582.029740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.029740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211020 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.002 local terms energy: -153.623357 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -574.367152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.367152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.631344 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.172 local terms energy: -145.736880 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -563.948865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.162108 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.093 local terms energy: -146.486739 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -514.130635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.130635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567592 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -147.660 Base-Backbone interact. energy: 1.222 local terms energy: -127.026150 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -561.376307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.376307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940406 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -164.113 Base-Backbone interact. energy: 0.297 local terms energy: -145.371865 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -452.982214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.982214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.621229 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.472 local terms energy: -118.001194 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -609.129017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.401802 (E_RNA) where: Base-Base interactions energy: -449.153 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.005 local terms energy: -160.244141 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.395 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -605.206498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.206498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.522219 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.295 local terms energy: -165.452070 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -599.801863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.801863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.662653 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.000 local terms energy: -175.851464 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -50.936 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -594.335946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.335946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807996 (E_RNA) where: Base-Base interactions energy: -433.745 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.002 local terms energy: -161.061114 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -574.837103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072681 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.002 local terms energy: -151.822428 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -560.663420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.663420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.017642 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.043 local terms energy: -140.537177 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -48.573 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: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -561.835505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081297 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.002 local terms energy: -142.737781 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -527.001722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.422985 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -142.996 Base-Backbone interact. energy: 0.137 local terms energy: -133.217255 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -564.051817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.051817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488953 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.000 local terms energy: -149.698139 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -479.042001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.042001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.874096 (E_RNA) where: Base-Base interactions energy: -365.093 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.835 local terms energy: -113.946128 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.832 (S_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: 323 Temperature: 0.900000 Total energy: -613.940220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.940220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.307532 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -176.286 Base-Backbone interact. energy: 0.863 local terms energy: -170.806043 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -604.970403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.970403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.197486 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.001 local terms energy: -157.297866 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -597.160889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.160889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230554 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.197 local terms energy: -159.514165 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -581.275004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785704 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.004 local terms energy: -156.568307 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -586.643719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.643719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244698 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.042 local terms energy: -152.911796 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -558.522895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.878279 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.005 local terms energy: -143.559809 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -568.764788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.764788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990232 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.173 local terms energy: -143.447133 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -568.230571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.230571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611422 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.001 local terms energy: -147.305731 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -513.677546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.677546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.181704 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -149.506 Base-Backbone interact. energy: 0.772 local terms energy: -121.284316 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -489.068142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.564405 (E_RNA) where: Base-Base interactions energy: -360.838 where: short stacking energy: -132.691 Base-Backbone interact. energy: -0.093 local terms energy: -129.633869 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -605.732785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.732785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.908410 (E_RNA) where: Base-Base interactions energy: -440.188 where: short stacking energy: -168.588 Base-Backbone interact. energy: 0.226 local terms energy: -165.946859 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -608.321100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.395849 (E_RNA) where: Base-Base interactions energy: -444.010 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.001 local terms energy: -164.384860 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -596.103404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.365254 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.042 local terms energy: -156.605949 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -588.346562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767847 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.289 local terms energy: -155.493464 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -585.783664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858247 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.000 local terms energy: -155.224087 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -580.240660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.240660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673498 (E_RNA) where: Base-Base interactions energy: -418.058 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.239 local terms energy: -163.408103 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -567.907302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206486 (E_RNA) where: Base-Base interactions energy: -424.309 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.132 local terms energy: -145.568982 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -556.303770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.303770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511221 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.012 local terms energy: -141.608791 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.455 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -512.969103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.969103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.597633 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -145.275 Base-Backbone interact. energy: 1.554 local terms energy: -128.843326 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -41.415 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -483.485189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.485189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.357764 (E_RNA) where: Base-Base interactions energy: -353.935 where: short stacking energy: -134.481 Base-Backbone interact. energy: 0.796 local terms energy: -132.218259 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -603.182190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.182190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.279967 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.024 local terms energy: -165.437361 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -601.134595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.134595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.447304 (E_RNA) where: Base-Base interactions energy: -438.724 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.003 local terms energy: -162.720179 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.205 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: 325 Temperature: 1.000000 Total energy: -603.472822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.472822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.917027 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.001 local terms energy: -169.082611 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -585.811311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.003749 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.001 local terms energy: -158.081268 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -579.292196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.292196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.106372 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.002 local terms energy: -154.627503 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -565.437212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.529425 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.001 local terms energy: -136.483563 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -566.325703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.214050 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.010 local terms energy: -159.217149 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -509.573944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.573944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.147685 (E_RNA) where: Base-Base interactions energy: -368.515 where: short stacking energy: -133.994 Base-Backbone interact. energy: 1.184 local terms energy: -142.816365 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -541.698885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.698885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.128942 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.011 local terms energy: -138.102458 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.645 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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -484.752466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.752466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.154597 (E_RNA) where: Base-Base interactions energy: -370.976 where: short stacking energy: -139.359 Base-Backbone interact. energy: 1.029 local terms energy: -116.206909 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -610.125021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.125021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.222187 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.001 local terms energy: -169.068227 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -598.129964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273079 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -165.031 Base-Backbone interact. energy: 0.026 local terms energy: -157.972993 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -599.883520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.883520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235819 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.631 local terms energy: -155.874589 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.349 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: 326 Temperature: 1.050000 Total energy: -600.768972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.768972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243251 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.024 local terms energy: -164.049143 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.063 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: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -575.596207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894671 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.007 local terms energy: -147.237863 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -563.823059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.823059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.108494 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.012 local terms energy: -148.486008 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -571.539595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.539595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893363 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -164.279 Base-Backbone interact. energy: 1.049 local terms energy: -149.786096 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -514.189243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.189243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.832205 (E_RNA) where: Base-Base interactions energy: -379.502 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.036 local terms energy: -136.294297 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -494.740182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.740182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.709868 (E_RNA) where: Base-Base interactions energy: -371.665 where: short stacking energy: -138.804 Base-Backbone interact. energy: 1.698 local terms energy: -125.742509 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -562.283704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.283704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.460614 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.076 local terms energy: -140.393322 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.249 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -611.009131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.009131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.309352 (E_RNA) where: Base-Base interactions energy: -445.350 where: short stacking energy: -173.384 Base-Backbone interact. energy: -0.001 local terms energy: -165.958621 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -602.614169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.614169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.136119 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.001 local terms energy: -165.967691 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -53.327 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: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -608.546024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.546024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.877292 (E_RNA) where: Base-Base interactions energy: -443.707 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.122 local terms energy: -165.084356 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -599.228580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419542 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.001 local terms energy: -160.863410 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.832 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: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.199349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560206 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.001 local terms energy: -156.344752 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -580.858307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.858307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058237 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.004 local terms energy: -151.687029 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -558.851284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.851284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.056766 (E_RNA) where: Base-Base interactions energy: -409.167 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.001 local terms energy: -149.888943 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -497.967826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.252287 (E_RNA) where: Base-Base interactions energy: -362.255 where: short stacking energy: -137.771 Base-Backbone interact. energy: 0.922 local terms energy: -138.920025 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -484.940387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.940387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.634508 (E_RNA) where: Base-Base interactions energy: -364.845 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.415 local terms energy: -126.373990 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -545.930934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.930934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.353469 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.524 local terms energy: -139.113474 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -605.568476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.631553 (E_RNA) where: Base-Base interactions energy: -437.929 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.006 local terms energy: -167.696214 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -601.093334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.093334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408807 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.042 local terms energy: -159.680897 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -48.239 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -595.444154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.444154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795453 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.002 local terms energy: -161.139363 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -50.518 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: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -595.750487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.908076 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.001 local terms energy: -155.948822 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -581.939862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.939862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152877 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.009 local terms energy: -152.688927 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -572.090473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315706 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.000 local terms energy: -155.780977 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -572.529910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018915 (E_RNA) where: Base-Base interactions energy: -415.903 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.001 local terms energy: -157.144950 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -505.840797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.840797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.902919 (E_RNA) where: Base-Base interactions energy: -362.434 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.467 local terms energy: -146.001176 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -570.737145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265947 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.006 local terms energy: -154.071219 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -486.940431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.940431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.649758 (E_RNA) where: Base-Base interactions energy: -364.210 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.499 local terms energy: -124.940394 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 2.709 (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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -610.659468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.659468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.823067 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.000 local terms energy: -167.129957 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -605.559304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.559304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.965593 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -175.611 Base-Backbone interact. energy: -0.041 local terms energy: -164.954838 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.395579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.395579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.443386 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.000 local terms energy: -166.317029 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -590.564186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.890358 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -166.381 Base-Backbone interact. energy: 0.832 local terms energy: -157.893093 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -588.410694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777580 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.122 local terms energy: -150.666713 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -567.818299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.915221 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.001 local terms energy: -138.864466 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -45.691 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -572.982252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.982252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.249110 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.001 local terms energy: -144.842294 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -572.305266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925160 (E_RNA) where: Base-Base interactions energy: -417.235 where: short stacking energy: -161.412 Base-Backbone interact. energy: 1.905 local terms energy: -157.595687 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.346 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: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -471.998263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.998263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.899523 (E_RNA) where: Base-Base interactions energy: -352.328 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.197 local terms energy: -122.350408 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -524.397064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.397064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.970114 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.030 local terms energy: -132.381825 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -46.951 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: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.766492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.099833 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.001 local terms energy: -161.955495 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -601.675756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011485 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.002 local terms energy: -163.876428 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -591.151702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.151702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582907 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.049 local terms energy: -157.640817 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.022 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: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -593.412363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473960 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.042 local terms energy: -155.635989 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -582.463475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.463475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617101 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.001 local terms energy: -142.115716 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -50.653 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: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -572.970160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.970160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402103 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.000 local terms energy: -151.246030 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.308 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: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -573.898941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.898941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.262921 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.001 local terms energy: -145.415689 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -566.755956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.755956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493037 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.042 local terms energy: -150.111436 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -538.559725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.559725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.751097 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.286 local terms energy: -129.990598 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -47.058 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: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -469.311744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.311744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.277228 (E_RNA) where: Base-Base interactions energy: -344.713 where: short stacking energy: -121.027 Base-Backbone interact. energy: 4.089 local terms energy: -129.653218 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -34.475 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -602.468592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.555604 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -167.788 Base-Backbone interact. energy: 0.048 local terms energy: -164.312070 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -602.848218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.545106 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.002 local terms energy: -171.083136 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.291 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: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -591.767651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.767651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855112 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.005 local terms energy: -156.263698 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -588.345577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.345577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.639200 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.001 local terms energy: -158.029560 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -587.273383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381496 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.001 local terms energy: -154.642119 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.665 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -586.904321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031607 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.002 local terms energy: -155.292599 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.642 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: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -561.723807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.743825 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.019 local terms energy: -147.233143 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -45.887 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: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -543.882474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.882474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.227882 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.005 local terms energy: -138.524829 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -546.716802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.055000 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.041 local terms energy: -129.086604 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -470.992139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.992139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.345205 (E_RNA) where: Base-Base interactions energy: -346.885 where: short stacking energy: -132.068 Base-Backbone interact. energy: 1.762 local terms energy: -129.222102 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 3.353 (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: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -612.087497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.087497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.144393 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.041 local terms energy: -170.799113 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -51.162 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -602.245386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.256471 (E_RNA) where: Base-Base interactions energy: -450.252 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.001 local terms energy: -152.003605 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -49.492 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -588.285557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606512 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.001 local terms energy: -163.254313 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -583.783901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.783901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178475 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.079 local terms energy: -156.777603 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -585.671143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035267 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.064 local terms energy: -154.366788 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -51.090 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: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -577.020673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.020673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753114 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.001 local terms energy: -155.009608 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -563.780213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.780213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.142093 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.265 local terms energy: -140.957185 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -544.281933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.281933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.628472 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -149.498 Base-Backbone interact. energy: -0.020 local terms energy: -136.550038 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -545.500578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.500578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.773319 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.001 local terms energy: -140.908489 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -47.880 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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -476.038450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.038450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.501623 (E_RNA) where: Base-Base interactions energy: -357.776 where: short stacking energy: -127.128 Base-Backbone interact. energy: 2.028 local terms energy: -120.753992 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -614.581374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.581374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.900861 (E_RNA) where: Base-Base interactions energy: -453.460 where: short stacking energy: -177.352 Base-Backbone interact. energy: -0.001 local terms energy: -161.440735 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -611.408806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.408806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512494 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.001 local terms energy: -171.944403 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -51.119 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: 333 Temperature: 1.000000 Total energy: -596.064920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161233 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.122 local terms energy: -162.259877 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -589.382156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.479759 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.001 local terms energy: -152.939767 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -587.040682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154090 (E_RNA) where: Base-Base interactions energy: -426.607 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.004 local terms energy: -160.543262 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -50.227 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: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -559.332905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.332905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.365231 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -155.770 Base-Backbone interact. energy: 0.025 local terms energy: -141.458190 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.105 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -572.678607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863129 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.240 local terms energy: -147.721039 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -556.411715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.733236 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.001 local terms energy: -149.416526 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -541.695744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.695744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896497 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.577 local terms energy: -134.997268 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -476.547508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.547508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281011 (E_RNA) where: Base-Base interactions energy: -348.708 where: short stacking energy: -121.774 Base-Backbone interact. energy: -0.497 local terms energy: -128.076373 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -33.808 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.830548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.830548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.967511 (E_RNA) where: Base-Base interactions energy: -446.456 where: short stacking energy: -176.410 Base-Backbone interact. energy: -0.000 local terms energy: -165.511071 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -605.585938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722501 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.009 local terms energy: -159.481526 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.019 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: 334 Temperature: 1.000000 Total energy: -604.735816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794290 (E_RNA) where: Base-Base interactions energy: -447.620 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.013 local terms energy: -157.538281 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -585.252279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614364 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.001 local terms energy: -156.025604 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -49.441 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: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -579.108502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.108502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177164 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.252 local terms energy: -154.333392 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -573.939959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.939959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.480189 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.059 local terms energy: -162.223624 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.943 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: 334 Temperature: 1.200000 Total energy: -570.228137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.228137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804897 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.001 local terms energy: -149.228756 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -555.171257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598867 (E_RNA) where: Base-Base interactions energy: -411.251 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.156 local terms energy: -144.191803 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -545.331348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.331348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.812520 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.003 local terms energy: -131.056790 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -455.996647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.996647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.463665 (E_RNA) where: Base-Base interactions energy: -330.961 where: short stacking energy: -125.630 Base-Backbone interact. energy: 2.693 local terms energy: -130.468568 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.491827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.491827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772961 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.300 local terms energy: -168.964367 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -50.097 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -603.754700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.754700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.130041 (E_RNA) where: Base-Base interactions energy: -445.144 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.123 local terms energy: -159.358087 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -598.131864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.131864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371187 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.001 local terms energy: -164.594512 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.226 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -589.119762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.119762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.455027 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.005 local terms energy: -158.072164 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -578.830675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.830675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421699 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.009 local terms energy: -159.848132 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -574.003646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368159 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.001 local terms energy: -145.109537 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -558.700969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.700969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.399649 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.001 local terms energy: -140.944753 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -556.422486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.422486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539313 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.049 local terms energy: -157.384001 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -564.852009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411433 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.412 local terms energy: -148.505821 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.118 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -470.762505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.762505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.279414 (E_RNA) where: Base-Base interactions energy: -341.505 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.699 local terms energy: -132.075997 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -605.951870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.951870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109285 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.004 local terms energy: -167.740797 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -608.211291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.211291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.517317 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.008 local terms energy: -166.650572 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -603.892733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944942 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.001 local terms energy: -171.725195 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -589.495559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.704021 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.002 local terms energy: -152.671097 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -571.410406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.410406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796648 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -162.680 Base-Backbone interact. energy: 0.238 local terms energy: -139.096612 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -573.121622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.121622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516312 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.413 local terms energy: -150.909308 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -550.140287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.140287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650437 (E_RNA) where: Base-Base interactions energy: -395.696 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.007 local terms energy: -154.946677 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -548.241502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.241502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.827361 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.002 local terms energy: -141.880435 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -550.194687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.194687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163436 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.044 local terms energy: -144.690256 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -465.450441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.450441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.293289 (E_RNA) where: Base-Base interactions energy: -354.044 where: short stacking energy: -129.835 Base-Backbone interact. energy: 0.777 local terms energy: -116.026537 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -610.637668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.637668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.756361 (E_RNA) where: Base-Base interactions energy: -444.351 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.002 local terms energy: -166.404127 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -603.547013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.547013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.704173 (E_RNA) where: Base-Base interactions energy: -443.502 where: short stacking energy: -174.234 Base-Backbone interact. energy: -0.000 local terms energy: -160.201819 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.991 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: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -597.047692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.047692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.456616 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.002 local terms energy: -158.247941 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -583.938240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.938240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394590 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.003 local terms energy: -158.350955 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.751 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -577.437602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638145 (E_RNA) where: Base-Base interactions energy: -421.045 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.002 local terms energy: -156.591376 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -581.505924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982394 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.012 local terms energy: -155.075547 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -557.949957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.949957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.466646 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.003 local terms energy: -143.212513 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -45.746 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: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -557.955417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.955417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.262734 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.001 local terms energy: -160.866248 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 1.307 (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: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -551.115767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574074 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.518 local terms energy: -138.235909 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -469.101896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.101896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.779069 (E_RNA) where: Base-Base interactions energy: -343.364 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.558 local terms energy: -127.856989 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -610.776376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.776376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988660 (E_RNA) where: Base-Base interactions energy: -445.973 where: short stacking energy: -175.626 Base-Backbone interact. energy: -0.002 local terms energy: -165.013446 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -592.299294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.299294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515903 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.001 local terms energy: -156.536221 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -591.593765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.593765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729806 (E_RNA) where: Base-Base interactions energy: -431.885 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.052 local terms energy: -159.792420 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -595.610690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.610690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623790 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.003 local terms energy: -152.861887 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -581.108371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.108371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650321 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.035 local terms energy: -149.173136 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -577.748513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.748513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995798 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.045 local terms energy: -147.315763 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -585.547318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.547318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777540 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.000 local terms energy: -160.113656 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -564.920362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324705 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.001 local terms energy: -147.894561 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -567.442647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.745208 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.164 local terms energy: -145.171104 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -470.980650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.980650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.533398 (E_RNA) where: Base-Base interactions energy: -352.150 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.328 local terms energy: -126.055957 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -608.754175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.754175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.032531 (E_RNA) where: Base-Base interactions energy: -448.048 where: short stacking energy: -176.147 Base-Backbone interact. energy: -0.000 local terms energy: -160.983911 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.250 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -601.005990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.005990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234285 (E_RNA) where: Base-Base interactions energy: -445.269 where: short stacking energy: -174.775 Base-Backbone interact. energy: -0.006 local terms energy: -155.958947 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -587.115639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348271 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.022 local terms energy: -157.243241 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -598.444889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684075 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.003 local terms energy: -161.720456 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -569.734609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226371 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.106 local terms energy: -150.315865 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -581.204509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.415730 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.000 local terms energy: -143.010783 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.005 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -564.757852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.757852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889415 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.001 local terms energy: -143.860782 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -49.960 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: 339 Temperature: 1.250000 Total energy: -569.562099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.793947 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.002 local terms energy: -152.061226 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -559.335868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869280 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.001 local terms energy: -141.817564 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -479.381602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.381602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.748739 (E_RNA) where: Base-Base interactions energy: -350.891 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.394 local terms energy: -135.464108 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -601.710861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802173 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.003 local terms energy: -164.141245 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -596.822886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.822886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.202796 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.001 local terms energy: -156.489870 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.517 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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -594.297292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.297292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.473721 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.001 local terms energy: -162.206333 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -583.455766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.737968 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.011 local terms energy: -152.052527 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -583.816365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278085 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.156 local terms energy: -151.975902 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -49.999 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: 340 Temperature: 1.150000 Total energy: -568.172170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.287313 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.013 local terms energy: -143.219605 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.559 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -567.964462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.964462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.290917 (E_RNA) where: Base-Base interactions energy: -416.767 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.001 local terms energy: -151.523377 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -561.057321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.057321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.316338 (E_RNA) where: Base-Base interactions energy: -411.025 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.290 local terms energy: -150.001072 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -543.209191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.452105 (E_RNA) where: Base-Base interactions energy: -402.531 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.005 local terms energy: -140.915701 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -486.552117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.552117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.247578 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -131.833 Base-Backbone interact. energy: -0.536 local terms energy: -122.924165 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -610.298568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.450243 (E_RNA) where: Base-Base interactions energy: -446.677 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.001 local terms energy: -163.773033 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.495 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: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -601.824141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.244167 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.001 local terms energy: -167.298655 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -593.597626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.597626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790533 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.122 local terms energy: -160.191926 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -586.092574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.092574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731802 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.325 local terms energy: -160.562931 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -50.793 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -580.033426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.274094 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.000 local terms energy: -158.150514 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.399 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -570.476733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.476733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642667 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.005 local terms energy: -148.440056 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -563.753146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.753146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251965 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.172 local terms energy: -146.068481 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -567.975479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094999 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.245 local terms energy: -149.699918 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -46.198 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -566.795716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151892 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.288 local terms energy: -148.887938 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.047 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -475.609687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.609687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.484828 (E_RNA) where: Base-Base interactions energy: -366.539 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.737 local terms energy: -109.208555 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -615.866871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.866871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.988468 (E_RNA) where: Base-Base interactions energy: -446.588 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.000 local terms energy: -169.400555 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -597.211410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369386 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -174.260 Base-Backbone interact. energy: -0.003 local terms energy: -151.866007 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -50.175 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -590.684232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.684232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718216 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.002 local terms energy: -150.396193 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -598.424008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594159 (E_RNA) where: Base-Base interactions energy: -440.205 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.239 local terms energy: -158.149643 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -583.976477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.369290 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.003 local terms energy: -157.831674 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -49.512 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: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -576.214897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.214897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.284586 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.002 local terms energy: -147.080988 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -560.077958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.420548 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.021 local terms energy: -158.323899 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -50.537 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: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -569.051429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464545 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.002 local terms energy: -149.574814 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -555.031378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.554672 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.001 local terms energy: -148.311465 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -474.738812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.738812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.075761 (E_RNA) where: Base-Base interactions energy: -356.810 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.194 local terms energy: -124.071786 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -613.394847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.394847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.551527 (E_RNA) where: Base-Base interactions energy: -452.632 where: short stacking energy: -176.045 Base-Backbone interact. energy: -0.001 local terms energy: -160.918671 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.579 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -597.728884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265136 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.011 local terms energy: -161.777383 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -52.053 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: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -591.889787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.889787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.312140 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.001 local terms energy: -164.308725 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -594.873541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.873541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.002313 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.000 local terms energy: -157.733732 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -584.105209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.244534 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.001 local terms energy: -147.683433 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -567.874758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093091 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.001 local terms energy: -143.330895 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.839 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -568.067392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.067392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213700 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.002 local terms energy: -145.259834 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -47.676 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -564.862560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.862560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.040409 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.127 local terms energy: -149.604079 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -561.063158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.063158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.423662 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.003 local terms energy: -140.327926 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -47.327 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -478.849831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.849831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.626576 (E_RNA) where: Base-Base interactions energy: -364.203 where: short stacking energy: -135.454 Base-Backbone interact. energy: -0.313 local terms energy: -115.110645 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -612.234108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.234108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.457387 (E_RNA) where: Base-Base interactions energy: -445.030 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.001 local terms energy: -167.427089 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -52.856 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -600.090335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.294152 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.050 local terms energy: -169.977756 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -52.324 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: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -591.863621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.863621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934008 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.005 local terms energy: -159.880162 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -576.649248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146314 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.001 local terms energy: -159.004984 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.490 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -584.755515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034754 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.004 local terms energy: -152.103238 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -565.647977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027968 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.040 local terms energy: -148.376698 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -565.145946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.145946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.267179 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.004 local terms energy: -140.722146 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -558.276773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.276773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.592038 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.017 local terms energy: -139.643778 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -553.030300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.030300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701342 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.157 local terms energy: -148.334605 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -49.858 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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -483.951518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.951518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.282612 (E_RNA) where: Base-Base interactions energy: -346.312 where: short stacking energy: -128.624 Base-Backbone interact. energy: -0.057 local terms energy: -138.913469 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -607.902868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.902868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.027838 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.007 local terms energy: -158.921311 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.199 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -595.418885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.732300 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.042 local terms energy: -154.626865 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.871 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -603.658382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.658382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.019413 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.000 local terms energy: -168.619770 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -587.798617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.798617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052328 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.598 local terms energy: -158.470416 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -576.306756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462211 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.012 local terms energy: -148.579471 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.869 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -582.949792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315289 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.036 local terms energy: -151.910629 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -557.292244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.292244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677240 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.173 local terms energy: -137.162939 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -563.773045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.773045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.098177 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.039 local terms energy: -135.830090 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -536.323730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.323730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.620539 (E_RNA) where: Base-Base interactions energy: -402.799 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.032 local terms energy: -133.789460 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -457.948338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.948338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.114426 (E_RNA) where: Base-Base interactions energy: -344.749 where: short stacking energy: -127.498 Base-Backbone interact. energy: -0.086 local terms energy: -116.279467 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -611.054180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.054180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.348360 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.002 local terms energy: -173.218773 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.713 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: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -610.924195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.924195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.089410 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -170.830 Base-Backbone interact. energy: 0.434 local terms energy: -168.594096 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -590.697698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.697698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927451 (E_RNA) where: Base-Base interactions energy: -435.636 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.171 local terms energy: -155.120697 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -594.335769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.335769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593349 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.001 local terms energy: -161.981421 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -581.459914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.553224 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.001 local terms energy: -149.563142 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -574.607833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.607833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.704642 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.001 local terms energy: -147.239994 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -47.330 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: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -558.998893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.998893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772210 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.023 local terms energy: -150.917634 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.737 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -553.264421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715275 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.001 local terms energy: -139.531482 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -548.380878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.380878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573758 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -152.411 Base-Backbone interact. energy: 1.182 local terms energy: -147.541954 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -475.976835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.976835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.045628 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -130.582 Base-Backbone interact. energy: 2.523 local terms energy: -122.343325 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -613.796582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.796582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.110966 (E_RNA) where: Base-Base interactions energy: -440.770 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.410 local terms energy: -172.931404 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -595.994331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.994331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.130798 (E_RNA) where: Base-Base interactions energy: -439.030 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.001 local terms energy: -157.100244 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -599.213437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.213437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.675668 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.001 local terms energy: -166.595345 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -578.291438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.291438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.743233 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.040 local terms energy: -142.787238 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.445 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: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -580.182116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272349 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.000 local terms energy: -156.593588 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -571.010114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.057758 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.000 local terms energy: -150.088558 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -568.316021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.170715 (E_RNA) where: Base-Base interactions energy: -418.252 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.001 local terms energy: -152.303568 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -551.781145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.781145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.942380 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.006 local terms energy: -138.310009 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -542.323105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.323105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.966032 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.228 local terms energy: -132.610280 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -478.456232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.456232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.039694 (E_RNA) where: Base-Base interactions energy: -356.885 where: short stacking energy: -127.472 Base-Backbone interact. energy: 1.504 local terms energy: -125.657888 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 2.583 (S_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: 348 Temperature: 0.900000 Total energy: -621.862698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.862698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.159886 (E_RNA) where: Base-Base interactions energy: -452.374 where: short stacking energy: -176.046 Base-Backbone interact. energy: -0.001 local terms energy: -169.785437 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.440 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -607.230573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.230573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.616811 (E_RNA) where: Base-Base interactions energy: -439.833 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.001 local terms energy: -167.782835 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -50.496 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -602.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.850243 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.046 local terms energy: -169.250165 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -597.073807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.168942 (E_RNA) where: Base-Base interactions energy: -442.695 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.001 local terms energy: -154.472793 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -50.932 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: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -593.983943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145800 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.003 local terms energy: -155.771698 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -574.792155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.792155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129087 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.002 local terms energy: -146.624743 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -578.304925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370073 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.001 local terms energy: -159.408126 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -582.213274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097095 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.004 local terms energy: -158.734854 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.450 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -543.356987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.356987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.142210 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.292 local terms energy: -145.505213 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.456 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -485.888525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.888525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.204843 (E_RNA) where: Base-Base interactions energy: -363.118 where: short stacking energy: -137.012 Base-Backbone interact. energy: 0.052 local terms energy: -126.138583 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -611.396600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.396600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.514225 (E_RNA) where: Base-Base interactions energy: -448.823 where: short stacking energy: -177.763 Base-Backbone interact. energy: -0.001 local terms energy: -162.689804 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.698 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: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -604.131408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.131408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.432703 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.000 local terms energy: -169.735554 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -52.188 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: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -605.036178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.146398 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -175.076 Base-Backbone interact. energy: -0.041 local terms energy: -160.687846 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -51.615 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -589.125819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.125819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.606739 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.000 local terms energy: -156.809090 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -51.559 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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -596.278035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738763 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.002 local terms energy: -170.114944 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -584.499623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.751893 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.018 local terms energy: -157.181725 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.252 (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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -573.709334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.731088 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.001 local terms energy: -150.098218 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -548.038775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.038775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.218879 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -166.192 Base-Backbone interact. energy: 0.111 local terms energy: -134.085305 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -547.012680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.012680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.035088 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.001 local terms energy: -152.855943 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.745 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -476.074708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.074708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.558325 (E_RNA) where: Base-Base interactions energy: -358.728 where: short stacking energy: -132.403 Base-Backbone interact. energy: 0.360 local terms energy: -119.190125 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -609.916618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.916618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.180938 (E_RNA) where: Base-Base interactions energy: -446.414 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.005 local terms energy: -163.761168 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -603.253791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428151 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.158 local terms energy: -167.438558 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -590.419225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531182 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.244 local terms energy: -153.746078 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.660 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -583.576023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908477 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.003 local terms energy: -146.945827 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -51.655 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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.436379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574737 (E_RNA) where: Base-Base interactions energy: -434.167 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.003 local terms energy: -149.404693 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -46.779 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -577.702554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.182513 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.418 local terms energy: -152.128190 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -555.440134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.440134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.689618 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.002 local terms energy: -134.292878 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -563.796014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.464766 (E_RNA) where: Base-Base interactions energy: -413.271 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.004 local terms energy: -151.189677 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.597 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -560.040631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.040631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538543 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.290 local terms energy: -141.419913 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -484.151828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.151828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.153295 (E_RNA) where: Base-Base interactions energy: -352.995 where: short stacking energy: -135.622 Base-Backbone interact. energy: 1.480 local terms energy: -136.637377 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 4.001 (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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -607.774681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.774681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.872583 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.010 local terms energy: -161.200934 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -606.295461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.295461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.752200 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.000 local terms energy: -167.712738 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -587.491261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.898395 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.000 local terms energy: -168.608280 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -584.715751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.715751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914371 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.001 local terms energy: -149.446182 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.044 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -584.544660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.778307 (E_RNA) where: Base-Base interactions energy: -421.058 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.001 local terms energy: -163.720119 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.201 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -583.015495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.015495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.252070 (E_RNA) where: Base-Base interactions energy: -435.712 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.004 local terms energy: -147.536517 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -562.031026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.031026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293944 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.575 local terms energy: -146.000005 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.263 (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: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -562.292748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.292748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.355390 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.001 local terms energy: -137.827541 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -45.960 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: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -550.929948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.929948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266535 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.002 local terms energy: -128.409204 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -49.257 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: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -474.074920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.074920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.269068 (E_RNA) where: Base-Base interactions energy: -347.041 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.149 local terms energy: -129.078700 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -607.204244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.204244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.247813 (E_RNA) where: Base-Base interactions energy: -445.894 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.122 local terms energy: -161.231089 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -48.320 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: 352 Temperature: 0.950000 Total energy: -598.764620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.764620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875588 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.001 local terms energy: -165.546028 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -49.511 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -591.328736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444437 (E_RNA) where: Base-Base interactions energy: -445.580 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.015 local terms energy: -145.850096 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -591.213510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.213510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344612 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.001 local terms energy: -159.334567 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.076 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -579.930805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.124025 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.000 local terms energy: -151.836213 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.840 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -586.440370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.570324 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.046 local terms energy: -153.440699 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -565.460174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603059 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.002 local terms energy: -147.519553 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -565.840301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143292 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.006 local terms energy: -152.413211 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.303 (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: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -567.689934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814400 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.007 local terms energy: -136.599604 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -472.744758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.744758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.996993 (E_RNA) where: Base-Base interactions energy: -352.903 where: short stacking energy: -127.366 Base-Backbone interact. energy: -1.688 local terms energy: -119.406249 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -612.162201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.162201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.313138 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.290 local terms energy: -173.071612 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -601.535843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.535843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.894847 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.239 local terms energy: -163.429703 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -607.016084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.124623 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.591 local terms energy: -163.137560 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -51.234 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -584.689119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.923873 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.004 local terms energy: -150.719735 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -50.180 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -586.836682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.836682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001075 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.001 local terms energy: -151.214153 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -585.294863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.294863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447123 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.747 local terms energy: -151.066054 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -568.469369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780449 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.001 local terms energy: -140.145439 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -557.273521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.273521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.756263 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.001 local terms energy: -139.050682 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -558.275410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.275410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.598647 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.017 local terms energy: -143.786300 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -473.914849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.914849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.908256 (E_RNA) where: Base-Base interactions energy: -356.534 where: short stacking energy: -130.896 Base-Backbone interact. energy: 0.002 local terms energy: -118.375776 where: bonds (distance) C4'-P energy: -3.709 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -610.040320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.040320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.461867 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.001 local terms energy: -172.483009 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.782 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -599.599193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.599193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.777983 (E_RNA) where: Base-Base interactions energy: -439.621 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.001 local terms energy: -160.156175 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -594.596728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.632316 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.003 local terms energy: -164.395994 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -603.271336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.271336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475148 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.001 local terms energy: -162.908676 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -593.233729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469838 (E_RNA) where: Base-Base interactions energy: -436.905 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.000 local terms energy: -156.564925 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -590.853397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.853397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950508 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.038 local terms energy: -157.350107 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -567.816093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.816093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.247222 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -162.890 Base-Backbone interact. energy: 1.982 local terms energy: -151.910187 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -573.525190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871666 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.044 local terms energy: -156.991080 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.694 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -544.180865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.180865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.834525 (E_RNA) where: Base-Base interactions energy: -391.772 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.006 local terms energy: -153.119856 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -466.981476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.981476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.335340 (E_RNA) where: Base-Base interactions energy: -366.275 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.630 local terms energy: -100.430706 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -601.825123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.825123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867020 (E_RNA) where: Base-Base interactions energy: -445.779 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.042 local terms energy: -156.046392 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -599.447536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.447536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677316 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.001 local terms energy: -163.956330 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.547 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -600.279192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.279192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.614247 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.003 local terms energy: -166.031943 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -591.830446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.145685 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.002 local terms energy: -156.158570 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -589.276087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.276087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.044080 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.001 local terms energy: -162.216052 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.266 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: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -577.962893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.962893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142329 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.123 local terms energy: -148.486291 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -576.297579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601087 (E_RNA) where: Base-Base interactions energy: -420.804 where: short stacking energy: -158.016 Base-Backbone interact. energy: 0.091 local terms energy: -155.975468 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -553.799574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.576072 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.003 local terms energy: -142.203831 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -553.378563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.378563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104084 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -152.352 Base-Backbone interact. energy: 2.307 local terms energy: -149.563119 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -480.326992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.326992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.478058 (E_RNA) where: Base-Base interactions energy: -358.944 where: short stacking energy: -133.555 Base-Backbone interact. energy: 0.001 local terms energy: -123.535433 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -604.580435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.580435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878256 (E_RNA) where: Base-Base interactions energy: -439.325 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.241 local terms energy: -165.312272 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -52.042 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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -607.950439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.950439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463852 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.002 local terms energy: -166.395963 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.371 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -603.869055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.869055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.952875 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.001 local terms energy: -172.704792 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -593.487979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.487979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.645866 (E_RNA) where: Base-Base interactions energy: -437.550 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.002 local terms energy: -156.094543 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -582.248978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.248978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627905 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.002 local terms energy: -158.109439 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -578.973204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.973204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401061 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.043 local terms energy: -152.327919 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.725 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -573.850953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.850953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206741 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.006 local terms energy: -150.094792 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -556.094917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.094917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.666036 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.002 local terms energy: -141.866053 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -558.510847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.510847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080099 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.007 local terms energy: -137.002815 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -46.334 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -481.441357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.441357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.065213 (E_RNA) where: Base-Base interactions energy: -353.683 where: short stacking energy: -127.147 Base-Backbone interact. energy: 0.912 local terms energy: -132.293347 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -601.943431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.943431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096892 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.003 local terms energy: -164.898096 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.595 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -597.380414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689060 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.001 local terms energy: -159.130180 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -47.163 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -598.939324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.939324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170778 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.001 local terms energy: -158.635897 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.989 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -590.183876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.254955 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.003 local terms energy: -155.032923 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -590.690001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863727 (E_RNA) where: Base-Base interactions energy: -424.053 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.001 local terms energy: -166.810039 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -576.208612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.531314 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.001 local terms energy: -150.194501 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -567.497814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.497814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660152 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.001 local terms energy: -148.403642 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -564.787432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.787432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421764 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.240 local terms energy: -152.505412 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -49.354 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -553.188106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.188106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.133617 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -159.031 Base-Backbone interact. energy: 0.824 local terms energy: -145.909644 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -482.023233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.023233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.105896 (E_RNA) where: Base-Base interactions energy: -351.370 where: short stacking energy: -128.098 Base-Backbone interact. energy: -0.382 local terms energy: -132.354432 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -609.832752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.832752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.953929 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -175.156 Base-Backbone interact. energy: -0.001 local terms energy: -171.240063 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.415 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: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -592.149204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411978 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.001 local terms energy: -163.710981 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -594.010369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.010369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301454 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.009 local terms energy: -156.183657 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -47.848 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -595.052321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331908 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.001 local terms energy: -163.795978 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -587.569025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.569025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.006466 (E_RNA) where: Base-Base interactions energy: -435.869 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.280 local terms energy: -152.313281 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -583.963220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.963220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208152 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.004 local terms energy: -164.201607 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -51.938 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -563.015904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.356527 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.020 local terms energy: -142.758994 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -51.365 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: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -558.357694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746365 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.002 local terms energy: -136.388696 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -45.346 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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -555.412298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.772830 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -158.021 Base-Backbone interact. energy: 1.136 local terms energy: -144.840931 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -479.033337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.033337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.561779 (E_RNA) where: Base-Base interactions energy: -361.713 where: short stacking energy: -128.013 Base-Backbone interact. energy: 2.072 local terms energy: -119.921173 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -37.346 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -606.378238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461195 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.156 local terms energy: -167.480796 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -599.184784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498559 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.001 local terms energy: -164.367442 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -593.568646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737142 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.282 local terms energy: -151.596091 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -586.741585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.848491 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.000 local terms energy: -157.266907 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -585.940442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217946 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.005 local terms energy: -156.115067 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -574.457978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.457978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958643 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.123 local terms energy: -149.960069 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -589.070925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.070925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502543 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.003 local terms energy: -162.765747 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -549.524655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.524655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.696237 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.015 local terms energy: -132.813736 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -48.853 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -553.481399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080235 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.002 local terms energy: -145.341279 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -468.089691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.089691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.749679 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -126.360 Base-Backbone interact. energy: 1.283 local terms energy: -116.116606 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -609.836593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.836593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.871385 (E_RNA) where: Base-Base interactions energy: -441.334 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.002 local terms energy: -168.535261 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -48.276 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: 360 Temperature: 0.950000 Total energy: -604.969959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.969959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038062 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.000 local terms energy: -160.213665 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -601.255762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483344 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.001 local terms energy: -163.474698 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -588.774660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.774660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018710 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.175 local terms energy: -158.937943 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.137 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -583.631565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761310 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.286 local terms energy: -156.823411 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.709 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: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -586.652285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.652285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759520 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.004 local terms energy: -155.915381 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -572.547098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674426 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.257 local terms energy: -150.485911 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -50.987 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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -562.158065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.158065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.388384 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.002 local terms energy: -142.364699 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -46.842 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: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -484.482032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.482032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.848111 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.246 local terms energy: -111.403107 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -540.753753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.753753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.091015 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.588 local terms energy: -133.880781 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -608.429942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.429942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.555362 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.239 local terms energy: -169.857063 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -48.319 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: 361 Temperature: 0.950000 Total energy: -605.101724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.220113 (E_RNA) where: Base-Base interactions energy: -443.393 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.001 local terms energy: -161.825872 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -595.556722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.556722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848760 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.005 local terms energy: -156.874687 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -601.307596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429867 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.002 local terms energy: -156.906769 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -589.687456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.687456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164021 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.002 local terms energy: -153.399046 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -587.055659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604312 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.001 local terms energy: -155.560493 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.127 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: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -570.813695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.813695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254222 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.001 local terms energy: -150.566691 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -512.898013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.898013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.504557 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.357 local terms energy: -138.813154 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -551.001281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.001281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.050023 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.157 local terms energy: -150.024444 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -541.148397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.148397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.692603 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.001 local terms energy: -136.005434 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -48.643 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: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -613.678522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.678522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.859647 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.000 local terms energy: -171.690645 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -51.247 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -600.874461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076752 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.008 local terms energy: -166.760705 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -608.079929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.079929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.206241 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.004 local terms energy: -167.281764 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -598.285035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.817549 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.002 local terms energy: -160.065834 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -584.020335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.020335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.195735 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.002 local terms energy: -157.635145 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.985 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -586.734984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258077 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.127 local terms energy: -158.374788 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.781 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -579.551992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841594 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.007 local terms energy: -152.304225 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -507.306232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.306232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.599018 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -135.636 Base-Backbone interact. energy: -1.612 local terms energy: -142.124399 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -566.100395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.100395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.450192 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.001 local terms energy: -150.961184 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -547.043142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506378 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.002 local terms energy: -139.128912 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.594530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.594530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766776 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.011 local terms energy: -168.901695 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -606.212250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561607 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.009 local terms energy: -161.179641 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.435 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: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -599.360267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.360267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630052 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.002 local terms energy: -166.891426 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -585.819783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.975021 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.001 local terms energy: -160.341393 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -49.420 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -589.085610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318128 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.000 local terms energy: -153.279176 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.020 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: 363 Temperature: 1.150000 Total energy: -581.156278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.156278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.306063 (E_RNA) where: Base-Base interactions energy: -421.667 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.804 local terms energy: -158.835206 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -574.004050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.004050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.360839 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.137 local terms energy: -152.313360 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -561.048880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.048880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.459925 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.001 local terms energy: -145.821879 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -501.406286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.406286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.377579 (E_RNA) where: Base-Base interactions energy: -373.707 where: short stacking energy: -133.535 Base-Backbone interact. energy: 3.419 local terms energy: -134.089184 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 2.971 (S_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: -551.589533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.589533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.072629 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.123 local terms energy: -134.354616 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -613.693556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.693556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.830797 (E_RNA) where: Base-Base interactions energy: -443.361 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.000 local terms energy: -170.800449 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -601.749229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.749229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011282 (E_RNA) where: Base-Base interactions energy: -447.274 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.001 local terms energy: -154.736400 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -598.408766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.613710 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.000 local terms energy: -163.892442 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -49.842 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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -594.624179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005557 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.002 local terms energy: -159.426362 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -582.276705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.352507 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.001 local terms energy: -154.934755 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -576.099204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426666 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.240 local terms energy: -144.889719 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -570.744840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521623 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.043 local terms energy: -158.245952 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -47.524 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -572.065096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.065096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389049 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.002 local terms energy: -151.493633 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -557.295768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.295768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654000 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.001 local terms energy: -143.156321 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -493.850767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.850767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.148386 (E_RNA) where: Base-Base interactions energy: -363.921 where: short stacking energy: -136.696 Base-Backbone interact. energy: -0.592 local terms energy: -130.635889 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -611.976801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.976801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.092051 (E_RNA) where: Base-Base interactions energy: -446.374 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.124 local terms energy: -165.594924 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -602.977211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.977211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.309441 (E_RNA) where: Base-Base interactions energy: -443.284 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.000 local terms energy: -160.025520 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -594.100052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.100052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.397885 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.001 local terms energy: -153.738766 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -584.432654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644146 (E_RNA) where: Base-Base interactions energy: -430.216 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.001 local terms energy: -154.426657 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -583.534852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.844709 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.014 local terms energy: -156.897667 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -586.446653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.574412 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.313 local terms energy: -161.612688 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -571.424173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.424173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.528122 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.001 local terms energy: -144.954367 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -557.938445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.938445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.780613 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.074 local terms energy: -142.496481 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -561.175423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674595 (E_RNA) where: Base-Base interactions energy: -411.693 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.002 local terms energy: -149.979032 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -490.310717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.310717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.978064 (E_RNA) where: Base-Base interactions energy: -368.940 where: short stacking energy: -138.341 Base-Backbone interact. energy: 5.901 local terms energy: -128.938422 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 1.667 (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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -606.019141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.019141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.097911 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.002 local terms energy: -160.154716 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -604.296160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.296160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.516872 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.001 local terms energy: -170.600200 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -48.517 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: 366 Temperature: 1.000000 Total energy: -592.311921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.311921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640104 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.002 local terms energy: -158.941621 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -587.770918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022930 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.588 local terms energy: -155.118012 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.576 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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -573.707480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032792 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.000 local terms energy: -150.335797 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -569.726104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.726104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.109775 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.009 local terms energy: -155.551518 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -567.503425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.503425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944041 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.001 local terms energy: -153.792321 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -557.252590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.252590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.981200 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.002 local terms energy: -132.454962 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -554.020569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.416778 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.004 local terms energy: -135.410368 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -47.609 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -478.808255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.808255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.922786 (E_RNA) where: Base-Base interactions energy: -364.738 where: short stacking energy: -139.022 Base-Backbone interact. energy: -0.088 local terms energy: -118.095992 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 4.115 (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: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -609.519527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.519527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.701542 (E_RNA) where: Base-Base interactions energy: -435.585 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.003 local terms energy: -174.113613 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -600.332230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539383 (E_RNA) where: Base-Base interactions energy: -438.692 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.042 local terms energy: -161.805149 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -47.970 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: 367 Temperature: 1.000000 Total energy: -600.879602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.082112 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.171 local terms energy: -171.295992 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -50.088 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: 367 Temperature: 1.050000 Total energy: -583.151577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.151577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425188 (E_RNA) where: Base-Base interactions energy: -430.495 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.123 local terms energy: -153.669825 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -592.675797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728874 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.010 local terms energy: -158.806370 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -575.043870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.343276 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.211 local terms energy: -153.145957 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -559.944236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.944236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.296290 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.002 local terms energy: -136.587569 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -566.111625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.671192 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.001 local terms energy: -153.563950 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -48.290 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: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -562.220592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.220592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.488712 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.128 local terms energy: -139.328860 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -493.397642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.397642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.162739 (E_RNA) where: Base-Base interactions energy: -362.144 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.660 local terms energy: -132.358661 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. 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: -610.720147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759897 (E_RNA) where: Base-Base interactions energy: -446.456 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.001 local terms energy: -164.303310 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -605.628908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.628908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874791 (E_RNA) where: Base-Base interactions energy: -439.813 where: short stacking energy: -168.970 Base-Backbone interact. energy: 0.106 local terms energy: -166.167667 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -593.106269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.106269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.672352 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.123 local terms energy: -160.887978 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -49.248 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: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -593.084263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.084263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.396291 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.001 local terms energy: -158.280953 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.576 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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -579.556620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.556620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794592 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.003 local terms energy: -150.894469 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -573.758860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175983 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.004 local terms energy: -152.563995 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.198 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: 368 Temperature: 1.200000 Total energy: -570.876121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.876121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.185327 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.003 local terms energy: -139.767813 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -561.088655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.361859 (E_RNA) where: Base-Base interactions energy: -413.430 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.046 local terms energy: -147.886235 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -541.900084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.900084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789815 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.352 local terms energy: -142.394795 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -46.569 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -486.131043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.408273 (E_RNA) where: Base-Base interactions energy: -376.922 where: short stacking energy: -138.866 Base-Backbone interact. energy: -0.768 local terms energy: -111.718510 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -612.974518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.974518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.538283 (E_RNA) where: Base-Base interactions energy: -444.197 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.001 local terms energy: -169.340397 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -607.632064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.632064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.030937 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.000 local terms energy: -164.632784 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -593.998969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.998969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169650 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.010 local terms energy: -151.697187 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -589.258168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466890 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.004 local terms energy: -161.404465 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -588.285573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571734 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.177 local terms energy: -164.837864 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -573.461388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.461388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646233 (E_RNA) where: Base-Base interactions energy: -425.722 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.417 local terms energy: -147.688015 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -568.647773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.647773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.827642 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.001 local terms energy: -139.852325 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.496 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -558.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.336664 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.024 local terms energy: -140.094277 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -562.298137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.421429 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.003 local terms energy: -149.196424 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.772 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -475.473357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.473357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.562263 (E_RNA) where: Base-Base interactions energy: -355.119 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.774 local terms energy: -122.669694 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -617.989794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.989794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.016886 (E_RNA) where: Base-Base interactions energy: -448.130 where: short stacking energy: -174.288 Base-Backbone interact. energy: -0.280 local terms energy: -169.606399 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -606.995373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.995373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.136170 (E_RNA) where: Base-Base interactions energy: -440.817 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.001 local terms energy: -166.317940 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -52.261 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -599.989541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193484 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.003 local terms energy: -159.617424 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -591.518854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615348 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.002 local terms energy: -157.511002 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.092 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -573.086662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.086662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.321489 (E_RNA) where: Base-Base interactions energy: -421.516 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.004 local terms energy: -151.801183 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -49.699 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -574.158666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.511520 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.000 local terms energy: -152.322801 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.791 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -564.205587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.205587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545564 (E_RNA) where: Base-Base interactions energy: -415.041 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.001 local terms energy: -149.503456 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -561.390332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635251 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.061 local terms energy: -153.885949 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -555.113266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.113266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422631 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.001 local terms energy: -146.147515 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -47.424 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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -469.058234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.058234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.804863 (E_RNA) where: Base-Base interactions energy: -354.923 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.237 local terms energy: -116.645045 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -607.822604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.822604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.967441 (E_RNA) where: Base-Base interactions energy: -442.577 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.000 local terms energy: -165.390074 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -612.806148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.806148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.832443 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.001 local terms energy: -166.746730 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -52.642 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: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -600.665005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.246559 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.001 local terms energy: -166.639836 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -581.804291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.924007 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.171 local terms energy: -156.406664 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -583.570641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.897297 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.279 local terms energy: -160.314170 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -53.124 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -571.543210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.773563 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.001 local terms energy: -147.753903 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -562.311534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756142 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.043 local terms energy: -150.392225 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -549.072880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.531193 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.076 local terms energy: -135.570979 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -562.549521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845583 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.018 local terms energy: -146.231936 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.280 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -467.115693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.115693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.639350 (E_RNA) where: Base-Base interactions energy: -351.066 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.953 local terms energy: -116.657162 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -609.419287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.419287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530598 (E_RNA) where: Base-Base interactions energy: -444.145 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.000 local terms energy: -165.385049 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.729 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -605.007094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.007094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.177878 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.000 local terms energy: -166.931075 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -597.650444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979951 (E_RNA) where: Base-Base interactions energy: -432.946 where: short stacking energy: -171.012 Base-Backbone interact. energy: 0.125 local terms energy: -165.687353 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -576.314029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.314029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.515240 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.008 local terms energy: -151.596119 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -583.869665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.869665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346628 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.001 local terms energy: -166.706851 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -576.305759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.305759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.541759 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -157.054 Base-Backbone interact. energy: 1.094 local terms energy: -157.426990 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -561.494690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.719739 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.241 local terms energy: -144.416825 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -547.705140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.705140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.994992 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.006 local terms energy: -130.725873 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -559.980451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160493 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.000 local terms energy: -146.414999 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -444.985441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.985441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.288756 (E_RNA) where: Base-Base interactions energy: -332.502 where: short stacking energy: -119.116 Base-Backbone interact. energy: 0.464 local terms energy: -116.250571 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -30.530 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: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -611.771818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.771818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.954453 (E_RNA) where: Base-Base interactions energy: -444.039 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.241 local terms energy: -167.674478 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -606.261595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894051 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.007 local terms energy: -167.992671 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -49.823 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -592.436066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.436066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.571263 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.006 local terms energy: -160.467001 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -53.336 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -588.924934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.497058 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.000 local terms energy: -162.193499 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -579.154666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.154666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.363756 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.002 local terms energy: -144.906458 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -46.456 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: 373 Temperature: 1.150000 Total energy: -578.765264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.765264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.019644 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -162.213 Base-Backbone interact. energy: 0.246 local terms energy: -152.433178 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -570.027706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.027706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.172835 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.001 local terms energy: -151.728056 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -565.897550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.897550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.573971 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.002 local terms energy: -148.356453 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -537.963984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.963984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.411034 (E_RNA) where: Base-Base interactions energy: -403.626 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.212 local terms energy: -134.573203 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -476.515932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.515932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.569554 (E_RNA) where: Base-Base interactions energy: -353.269 where: short stacking energy: -128.973 Base-Backbone interact. energy: 4.737 local terms energy: -129.037764 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -610.408633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.515515 (E_RNA) where: Base-Base interactions energy: -449.992 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.001 local terms energy: -160.548003 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -606.235653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.235653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.488975 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.013 local terms energy: -170.400871 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -49.775 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -596.310617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453067 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.006 local terms energy: -166.907376 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -587.494226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.494226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.145346 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.013 local terms energy: -152.404620 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -587.570408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.972480 (E_RNA) where: Base-Base interactions energy: -427.773 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.001 local terms energy: -160.391746 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -578.368222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576648 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.044 local terms energy: -150.887068 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -584.372070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576311 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.000 local terms energy: -161.740299 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -581.755662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.189620 (E_RNA) where: Base-Base interactions energy: -422.181 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.001 local terms energy: -160.007519 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -542.218454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.218454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.570528 (E_RNA) where: Base-Base interactions energy: -401.882 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.013 local terms energy: -140.675270 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -48.621 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: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -472.471090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.471090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.008682 (E_RNA) where: Base-Base interactions energy: -359.155 where: short stacking energy: -128.557 Base-Backbone interact. energy: 0.446 local terms energy: -116.398786 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -7.431 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -609.573312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.573312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.652654 (E_RNA) where: Base-Base interactions energy: -446.543 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.000 local terms energy: -163.109344 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -598.968780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.968780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065656 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.007 local terms energy: -159.865641 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -599.950736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.950736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114702 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.034 local terms energy: -164.565415 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -587.962025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.962025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419634 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.156 local terms energy: -153.268249 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -581.965999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.965999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398225 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.123 local terms energy: -144.517584 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -593.072603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.210077 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.003 local terms energy: -161.158089 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -47.399 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -577.819570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300706 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -169.010 Base-Backbone interact. energy: 3.093 local terms energy: -143.508632 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.904 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: 375 Temperature: 1.250000 Total energy: -560.360243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650602 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.001 local terms energy: -140.518097 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -540.038815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.038815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.078667 (E_RNA) where: Base-Base interactions energy: -395.813 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.005 local terms energy: -145.260892 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -464.699202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.699202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.512264 (E_RNA) where: Base-Base interactions energy: -343.827 where: short stacking energy: -131.473 Base-Backbone interact. energy: 0.583 local terms energy: -125.121967 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -603.178157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.178157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.256483 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.001 local terms energy: -161.260364 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -596.966361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.278940 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.124 local terms energy: -165.345136 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -51.785 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -599.909695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.909695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.347537 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.042 local terms energy: -165.325394 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -588.018237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.018237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.329522 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.163 local terms energy: -165.321335 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.452 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: 376 Temperature: 1.100000 Total energy: -583.593826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.593826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717631 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.002 local terms energy: -160.596976 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.889 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -574.204522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438643 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.001 local terms energy: -145.686351 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -566.422438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.422438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756620 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.162 local terms energy: -147.422070 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -563.259018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.500783 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.004 local terms energy: -135.166752 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -558.960901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126891 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.010 local terms energy: -141.897472 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -487.114665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.114665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.101976 (E_RNA) where: Base-Base interactions energy: -367.461 where: short stacking energy: -141.119 Base-Backbone interact. energy: 0.290 local terms energy: -122.983855 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -606.090771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.156852 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.002 local terms energy: -163.691943 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.299 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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -601.561289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.865976 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.001 local terms energy: -161.680459 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -48.243 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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -594.893715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030558 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.001 local terms energy: -157.250278 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -577.619282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.619282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799173 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.001 local terms energy: -155.974273 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -585.778948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.068130 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.002 local terms energy: -147.270750 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.826 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -581.207746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.388307 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.042 local terms energy: -153.559705 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -47.922 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -567.107633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.107633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357647 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.001 local terms energy: -145.281031 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -561.596077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.401474 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.001 local terms energy: -150.078787 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -550.362651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.362651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.708909 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.003 local terms energy: -139.512246 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -51.434 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -487.255903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.255903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.073160 (E_RNA) where: Base-Base interactions energy: -361.756 where: short stacking energy: -128.832 Base-Backbone interact. energy: 3.262 local terms energy: -130.579629 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -604.461937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.461937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695646 (E_RNA) where: Base-Base interactions energy: -439.523 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.000 local terms energy: -165.172777 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -604.715745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.269395 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.001 local terms energy: -162.698626 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.547 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: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -601.916082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.099805 (E_RNA) where: Base-Base interactions energy: -436.684 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.000 local terms energy: -165.415868 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -586.829478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078838 (E_RNA) where: Base-Base interactions energy: -432.001 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.157 local terms energy: -154.920270 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -585.240405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.582914 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.002 local terms energy: -155.816134 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -577.319222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.319222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801657 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.002 local terms energy: -150.801095 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -582.381700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.721823 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.575 local terms energy: -154.693472 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -555.677114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.677114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493423 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.915 local terms energy: -145.097095 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -550.591511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.591511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.854050 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.003 local terms energy: -137.341553 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -471.504328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.504328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.539163 (E_RNA) where: Base-Base interactions energy: -350.682 where: short stacking energy: -126.219 Base-Backbone interact. energy: 0.378 local terms energy: -122.557124 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -611.555575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.555575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.621405 (E_RNA) where: Base-Base interactions energy: -446.787 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.003 local terms energy: -164.831108 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -596.573930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.097811 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.002 local terms energy: -164.699035 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -597.173803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652012 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.001 local terms energy: -159.003890 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -584.696340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.889959 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.289 local terms energy: -156.283982 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.837 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -594.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.627892 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.002 local terms energy: -156.828585 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -584.454689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609879 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.000 local terms energy: -145.345107 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -572.329911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.329911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763711 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.008 local terms energy: -154.605266 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.434 (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: 379 Temperature: 1.250000 Total energy: -557.304387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.304387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.695695 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.077 local terms energy: -144.803850 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -50.061 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -560.169150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.169150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538401 (E_RNA) where: Base-Base interactions energy: -411.899 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.003 local terms energy: -148.636625 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -488.791065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.791065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.851164 (E_RNA) where: Base-Base interactions energy: -356.451 where: short stacking energy: -137.903 Base-Backbone interact. energy: -1.126 local terms energy: -135.274839 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -609.319933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.319933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361096 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.001 local terms energy: -169.701434 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -610.321795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.321795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.568245 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.001 local terms energy: -167.614206 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -49.333 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: 380 Temperature: 1.000000 Total energy: -581.308502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392531 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.004 local terms energy: -147.045223 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -587.769843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.769843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.025054 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.002 local terms energy: -152.913582 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -582.333571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.333571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869746 (E_RNA) where: Base-Base interactions energy: -425.912 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.296 local terms energy: -156.661439 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -574.778375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994965 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.005 local terms energy: -151.442627 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -573.533818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.533818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644582 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.000 local terms energy: -145.469382 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.374 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: 380 Temperature: 1.250000 Total energy: -561.808476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.075229 (E_RNA) where: Base-Base interactions energy: -415.438 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.006 local terms energy: -146.630910 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -565.345324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.345324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.614509 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.003 local terms energy: -141.144203 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -45.713 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: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -493.956817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.956817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.964932 (E_RNA) where: Base-Base interactions energy: -364.256 where: short stacking energy: -131.955 Base-Backbone interact. energy: 0.711 local terms energy: -131.419941 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -602.811997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.811997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859870 (E_RNA) where: Base-Base interactions energy: -443.976 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.212 local terms energy: -158.761989 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -579.575940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738714 (E_RNA) where: Base-Base interactions energy: -440.103 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.003 local terms energy: -142.516607 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -600.376260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.376260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782020 (E_RNA) where: Base-Base interactions energy: -448.859 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.280 local terms energy: -151.643311 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.451 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: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -588.020606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.020606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496935 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.047 local terms energy: -156.950109 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -580.639285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848993 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.010 local terms energy: -145.331948 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -558.349133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.349133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.667718 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.012 local terms energy: -142.399448 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -580.012121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.253708 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.157 local terms energy: -163.811032 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -569.118080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.310563 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.240 local terms energy: -155.096380 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -49.071 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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -554.596274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.596274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859179 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.001 local terms energy: -127.876505 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -502.773260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.773260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.166253 (E_RNA) where: Base-Base interactions energy: -380.223 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.454 local terms energy: -122.489469 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -602.166035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.166035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.375453 (E_RNA) where: Base-Base interactions energy: -443.914 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.123 local terms energy: -158.825374 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -592.208196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.208196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.266266 (E_RNA) where: Base-Base interactions energy: -444.756 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.002 local terms energy: -147.509393 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -599.139637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.139637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.295951 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.577 local terms energy: -163.126049 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -588.854063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.854063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.029614 (E_RNA) where: Base-Base interactions energy: -429.496 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.001 local terms energy: -159.532629 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -581.499095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.791427 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.012 local terms energy: -147.341869 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.018 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -569.119436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.119436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438859 (E_RNA) where: Base-Base interactions energy: -418.362 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.021 local terms energy: -151.056468 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -571.948234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102774 (E_RNA) where: Base-Base interactions energy: -429.829 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.158 local terms energy: -142.115955 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -568.797757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.797757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963990 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.000 local terms energy: -145.176185 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -566.782663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.117917 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.156 local terms energy: -145.028339 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -50.688 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: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -509.198905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.652151 (E_RNA) where: Base-Base interactions energy: -371.640 where: short stacking energy: -133.364 Base-Backbone interact. energy: 4.253 local terms energy: -144.265491 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 2.453 (S_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: 383 Temperature: 0.900000 Total energy: -611.768568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.768568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.076042 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -176.292 Base-Backbone interact. energy: -0.011 local terms energy: -167.835835 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -600.154208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401812 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.003 local terms energy: -164.320326 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -599.763178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.763178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.840842 (E_RNA) where: Base-Base interactions energy: -438.554 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.001 local terms energy: -161.285743 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -588.644512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971695 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.238 local terms energy: -155.255513 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -47.111 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: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -592.659532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.659532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923712 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.000 local terms energy: -154.862320 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -587.868597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.868597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699093 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.790 local terms energy: -168.286657 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -571.053412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.053412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.175897 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.001 local terms energy: -147.695070 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -563.134519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378007 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.001 local terms energy: -149.012655 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -561.802018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.802018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950232 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.001 local terms energy: -149.801940 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -475.117392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.117392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.105806 (E_RNA) where: Base-Base interactions energy: -355.589 where: short stacking energy: -134.587 Base-Backbone interact. energy: 1.449 local terms energy: -122.965643 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -616.272501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.272501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.440418 (E_RNA) where: Base-Base interactions energy: -449.525 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.004 local terms energy: -167.388966 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.611393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.132662 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -175.613 Base-Backbone interact. energy: -0.004 local terms energy: -163.323542 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.723 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -585.622435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848886 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.001 local terms energy: -154.683645 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.262 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: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -596.511514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947481 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.156 local terms energy: -164.950715 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -596.940291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360625 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.002 local terms energy: -165.313449 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -577.357574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631310 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.001 local terms energy: -152.409653 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -562.952083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218031 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.001 local terms energy: -145.155982 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -572.667975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238930 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.001 local terms energy: -155.166917 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -553.889660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.889660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.141049 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.007 local terms energy: -138.770838 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -492.200881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.200881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.722313 (E_RNA) where: Base-Base interactions energy: -362.619 where: short stacking energy: -130.958 Base-Backbone interact. energy: 0.195 local terms energy: -130.298025 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -38.610 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) out arg RESULTS//1/H140-0de46e06_01 DONE DONE DONE DONE DONE DONE