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/H90-c4e7f943/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c4e7f943/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/H90-c4e7f943/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c4e7f943/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/H90-c4e7f943/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c4e7f943/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/H90-c4e7f943/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c4e7f943/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/H90-c4e7f943/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c4e7f943/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/H90-c4e7f943/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c4e7f943/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/H90-c4e7f943/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c4e7f943/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/H90-c4e7f943/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c4e7f943/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/H90-c4e7f943/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c4e7f943/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/H90-c4e7f943/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H90-c4e7f943/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -397.040247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.040247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.241434 (E_RNA) where: Base-Base interactions energy: -304.219 where: short stacking energy: -98.930 Base-Backbone interact. energy: -0.524 local terms energy: -102.498272 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 10.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -355.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203322 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -99.446 Base-Backbone interact. energy: 0.298 local terms energy: -97.394999 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -406.618563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.618563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.896363 (E_RNA) where: Base-Base interactions energy: -291.983 where: short stacking energy: -108.233 Base-Backbone interact. energy: -1.981 local terms energy: -129.931784 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 17.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -379.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078606 (E_RNA) where: Base-Base interactions energy: -274.153 where: short stacking energy: -99.091 Base-Backbone interact. energy: -1.236 local terms energy: -116.688851 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 12.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -404.086867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.086867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.864808 (E_RNA) where: Base-Base interactions energy: -308.060 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.320 local terms energy: -114.484571 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 18.778 (S_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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -380.784942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.533032 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -108.007 Base-Backbone interact. energy: 3.966 local terms energy: -113.276115 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -398.440780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.440780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.814009 (E_RNA) where: Base-Base interactions energy: -295.334 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.551 local terms energy: -116.929333 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 14.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -418.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.249192 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -127.989 Base-Backbone interact. energy: -1.623 local terms energy: -105.728295 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -449.236555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.236555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.574649 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -120.779 Base-Backbone interact. energy: -1.471 local terms energy: -127.713214 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -406.370254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.370254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.454785 (E_RNA) where: Base-Base interactions energy: -300.142 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.711 local terms energy: -123.602405 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 18.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -424.380987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.254002 (E_RNA) where: Base-Base interactions energy: -319.938 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.093 local terms energy: -114.599583 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -374.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545637 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.051 Base-Backbone interact. energy: 6.348 local terms energy: -109.180122 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -474.366531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.366531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568988 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -134.874 Base-Backbone interact. energy: 0.019 local terms energy: -132.161136 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -467.224881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.224881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422847 (E_RNA) where: Base-Base interactions energy: -350.156 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.500 local terms energy: -132.767111 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 16.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -436.599186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.599186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.288393 (E_RNA) where: Base-Base interactions energy: -317.153 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.637 local terms energy: -125.498577 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 6.689 (S_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: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -430.266809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.266809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.261836 (E_RNA) where: Base-Base interactions energy: -313.093 where: short stacking energy: -133.126 Base-Backbone interact. energy: 2.707 local terms energy: -130.366217 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -409.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.568332 (E_RNA) where: Base-Base interactions energy: -301.175 where: short stacking energy: -124.118 Base-Backbone interact. energy: 3.753 local terms energy: -122.146368 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -491.287557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.287557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.761387 (E_RNA) where: Base-Base interactions energy: -360.258 where: short stacking energy: -142.011 Base-Backbone interact. energy: 0.526 local terms energy: -141.029259 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 9.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -489.935920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.935920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.415426 (E_RNA) where: Base-Base interactions energy: -350.736 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.451 local terms energy: -147.374854 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377822 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.386 local terms energy: -133.120739 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 19.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -474.943593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.740465 (E_RNA) where: Base-Base interactions energy: -366.032 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.861 local terms energy: -112.848321 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -432.981174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.971117 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.526 local terms energy: -112.418243 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -438.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618839 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -130.194 Base-Backbone interact. energy: -1.115 local terms energy: -127.856832 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -403.545932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.545932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.534753 (E_RNA) where: Base-Base interactions energy: -298.215 where: short stacking energy: -105.126 Base-Backbone interact. energy: -0.090 local terms energy: -122.229644 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 16.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -423.009404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.009404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.409897 (E_RNA) where: Base-Base interactions energy: -307.347 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.080 local terms energy: -122.983317 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 7.400 (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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -480.379652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.379652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487966 (E_RNA) where: Base-Base interactions energy: -348.337 where: short stacking energy: -140.552 Base-Backbone interact. energy: -1.180 local terms energy: -138.970815 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -506.814145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.814145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.620508 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.198 local terms energy: -137.554077 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -451.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124717 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -128.776 Base-Backbone interact. energy: -1.550 local terms energy: -128.780185 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 18.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -533.278718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.278718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559028 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.048 local terms energy: -141.884314 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -443.108114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.108114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.027080 (E_RNA) where: Base-Base interactions energy: -330.582 where: short stacking energy: -127.988 Base-Backbone interact. energy: -0.678 local terms energy: -126.102231 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 12.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -484.282798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.282798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660824 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.026 local terms energy: -124.200620 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -403.207152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.207152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.908370 (E_RNA) where: Base-Base interactions energy: -291.065 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.146 local terms energy: -119.697033 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -31.009 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: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -436.350267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.350267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.410329 (E_RNA) where: Base-Base interactions energy: -328.588 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.049 local terms energy: -120.773040 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 13.060 (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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -528.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591946 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.229 local terms energy: -138.405857 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -474.363939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.363939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.670801 (E_RNA) where: Base-Base interactions energy: -349.273 where: short stacking energy: -131.479 Base-Backbone interact. energy: 2.008 local terms energy: -134.405539 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -507.234055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.234055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.811974 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.239 local terms energy: -136.599289 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 2.578 (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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -532.770925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.770925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.350000 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -152.299 Base-Backbone interact. energy: -1.249 local terms energy: -131.723458 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -429.826495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.826495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.495969 (E_RNA) where: Base-Base interactions energy: -322.342 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.031 local terms energy: -126.123701 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 18.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -481.001731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.936351 (E_RNA) where: Base-Base interactions energy: -356.665 where: short stacking energy: -134.555 Base-Backbone interact. energy: -1.285 local terms energy: -133.985982 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -449.059073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.059073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.784584 (E_RNA) where: Base-Base interactions energy: -336.647 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.382 local terms energy: -124.754904 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 12.726 (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: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -437.779972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.779972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.256150 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.429 local terms energy: -121.551092 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 9.476 (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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -389.671430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.671430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.630858 (E_RNA) where: Base-Base interactions energy: -286.925 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.367 local terms energy: -114.031875 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 10.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -534.159881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955931 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.342 local terms energy: -141.187275 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -468.618974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.618974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.973162 (E_RNA) where: Base-Base interactions energy: -343.226 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.456 local terms energy: -131.291970 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -549.652250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.652250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471094 (E_RNA) where: Base-Base interactions energy: -398.953 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.491 local terms energy: -154.026816 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -43.501 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -491.125949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.125949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235455 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -131.802 Base-Backbone interact. energy: 0.004 local terms energy: -126.876547 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -499.944916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.832165 (E_RNA) where: Base-Base interactions energy: -374.358 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.031 local terms energy: -135.734186 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -423.990056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.990056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.421335 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.804 local terms energy: -120.675832 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 16.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -475.171394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.171394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.581623 (E_RNA) where: Base-Base interactions energy: -341.856 where: short stacking energy: -129.788 Base-Backbone interact. energy: -0.122 local terms energy: -137.603932 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -446.723985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.723985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.868309 (E_RNA) where: Base-Base interactions energy: -328.508 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.053 local terms energy: -136.454626 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 17.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -400.226666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.226666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.455050 (E_RNA) where: Base-Base interactions energy: -298.007 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.172 local terms energy: -105.276472 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.581330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.541585 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -141.366 Base-Backbone interact. energy: 0.411 local terms energy: -149.913306 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -557.052295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872904 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.518 local terms energy: -142.239112 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 2.821 (S_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: -470.576549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.576549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.676477 (E_RNA) where: Base-Base interactions energy: -359.162 where: short stacking energy: -130.047 Base-Backbone interact. energy: 1.044 local terms energy: -119.558969 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 7.100 (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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -506.811043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.811043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.903751 (E_RNA) where: Base-Base interactions energy: -372.270 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.263 local terms energy: -137.370712 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -494.968579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.968579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.573858 (E_RNA) where: Base-Base interactions energy: -368.418 where: short stacking energy: -136.864 Base-Backbone interact. energy: -0.074 local terms energy: -137.081795 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 10.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -497.726041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.726041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.979244 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -139.500 Base-Backbone interact. energy: 1.075 local terms energy: -126.694364 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -421.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.459368 (E_RNA) where: Base-Base interactions energy: -313.336 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.807 local terms energy: -124.316617 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 16.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -460.322965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.322965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.748344 (E_RNA) where: Base-Base interactions energy: -349.448 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.464 local terms energy: -119.836584 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -423.141492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.141492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.192728 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -118.573 Base-Backbone interact. energy: 0.101 local terms energy: -111.329547 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -563.767061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.767061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186112 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -152.703 Base-Backbone interact. energy: 0.140 local terms energy: -161.052284 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -528.383427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.383427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.768216 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.348 local terms energy: -150.366476 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 6.385 (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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -509.272611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.272611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.313466 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -142.715 Base-Backbone interact. energy: -0.502 local terms energy: -133.785540 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 3.041 (S_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: 15 Temperature: 1.100000 Total energy: -459.739593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.739593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.283292 (E_RNA) where: Base-Base interactions energy: -338.261 where: short stacking energy: -126.466 Base-Backbone interact. energy: 1.938 local terms energy: -133.960230 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 10.544 (S_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: 15 Temperature: 1.150000 Total energy: -568.213976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.213976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.874653 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.268 local terms energy: -152.713411 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -47.937 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -501.095841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.622840 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.262 local terms energy: -135.076846 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 15.527 (S_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: 15 Temperature: 1.250000 Total energy: -436.023734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.023734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.147194 (E_RNA) where: Base-Base interactions energy: -336.731 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.534 local terms energy: -102.881991 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -399.748259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.748259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.462987 (E_RNA) where: Base-Base interactions energy: -309.550 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.439 local terms energy: -110.474087 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 20.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -445.664452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.664452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.956355 (E_RNA) where: Base-Base interactions energy: -329.635 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.198 local terms energy: -122.122549 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -572.688535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114740 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.482 local terms energy: -158.490002 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.084727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696637 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.052 local terms energy: -147.914957 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -529.418373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.418373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764566 (E_RNA) where: Base-Base interactions energy: -392.890 where: short stacking energy: -138.954 Base-Backbone interact. energy: -1.031 local terms energy: -137.378808 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -520.888404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.888404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839841 (E_RNA) where: Base-Base interactions energy: -387.995 where: short stacking energy: -149.786 Base-Backbone interact. energy: 0.956 local terms energy: -138.801026 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -40.060 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: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -576.095731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.095731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.480071 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.013 local terms energy: -154.796880 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -452.486331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.486331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.128761 (E_RNA) where: Base-Base interactions energy: -337.377 where: short stacking energy: -134.720 Base-Backbone interact. energy: 1.002 local terms energy: -122.753942 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -459.307382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.307382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.479876 (E_RNA) where: Base-Base interactions energy: -354.706 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.626 local terms energy: -110.168738 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -490.537930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.537930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.195267 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.173 local terms energy: -130.273590 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 13.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -469.069002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.069002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.716729 (E_RNA) where: Base-Base interactions energy: -343.902 where: short stacking energy: -131.874 Base-Backbone interact. energy: -0.098 local terms energy: -130.716873 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -396.955905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.955905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.574454 (E_RNA) where: Base-Base interactions energy: -286.750 where: short stacking energy: -115.861 Base-Backbone interact. energy: -1.501 local terms energy: -127.323856 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 18.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -574.519458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531683 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.425 local terms energy: -158.803164 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -536.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587254 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.313 local terms energy: -139.694664 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -523.536544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.536544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296718 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -143.401 Base-Backbone interact. energy: 0.950 local terms energy: -140.909178 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -583.949539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561173 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.021 local terms energy: -151.224764 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -499.939150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.939150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.205471 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.753 local terms energy: -130.362387 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 4.266 (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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -480.774351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.774351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.095280 (E_RNA) where: Base-Base interactions energy: -352.841 where: short stacking energy: -131.613 Base-Backbone interact. energy: -0.806 local terms energy: -133.447643 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -448.033213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.033213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.284074 (E_RNA) where: Base-Base interactions energy: -324.767 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.376 local terms energy: -132.140486 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 9.251 (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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -474.716567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.716567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.977832 (E_RNA) where: Base-Base interactions energy: -341.862 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.373 local terms energy: -140.115517 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -468.432722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.432722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.544763 (E_RNA) where: Base-Base interactions energy: -369.772 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.272 local terms energy: -112.500140 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 14.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -400.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.311253 (E_RNA) where: Base-Base interactions energy: -300.737 where: short stacking energy: -121.215 Base-Backbone interact. energy: -0.516 local terms energy: -120.058138 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 20.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -575.200256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.200256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.827635 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -156.757 Base-Backbone interact. energy: 0.328 local terms energy: -168.404421 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 4.627 (S_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: -540.707877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268707 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.080 local terms energy: -158.913485 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -37.916 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: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -587.915386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022064 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.006 local terms energy: -157.956609 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -50.632 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -522.324506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.324506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.363711 (E_RNA) where: Base-Base interactions energy: -383.968 where: short stacking energy: -138.186 Base-Backbone interact. energy: -0.402 local terms energy: -140.993046 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 3.039 (S_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: 18 Temperature: 1.100000 Total energy: -513.773409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.773409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.949398 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.366 local terms energy: -140.308740 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -499.248543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.248543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.847330 (E_RNA) where: Base-Base interactions energy: -374.642 where: short stacking energy: -141.229 Base-Backbone interact. energy: 1.482 local terms energy: -130.686945 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 4.599 (S_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: 18 Temperature: 1.200000 Total energy: -447.923275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.923275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.430541 (E_RNA) where: Base-Base interactions energy: -333.335 where: short stacking energy: -123.433 Base-Backbone interact. energy: 0.860 local terms energy: -126.955221 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 11.507 (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: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -461.797808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.797808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460261 (E_RNA) where: Base-Base interactions energy: -343.420 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.321 local terms energy: -125.718791 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 7.662 (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: 18 Temperature: 1.300000 Total energy: -432.149871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.149871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.933653 (E_RNA) where: Base-Base interactions energy: -330.871 where: short stacking energy: -126.046 Base-Backbone interact. energy: -0.859 local terms energy: -119.203327 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 18.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -481.200922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.200922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.693564 (E_RNA) where: Base-Base interactions energy: -360.133 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.101 local terms energy: -138.431869 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 15.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -578.206008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.341100 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.412 local terms energy: -150.571769 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -42.415 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -599.824290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957809 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.002 local terms energy: -167.697554 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -534.769501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.769501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293520 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.223 local terms energy: -143.329106 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -38.908 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -531.794190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.538603 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -150.187 Base-Backbone interact. energy: -1.585 local terms energy: -144.419723 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -513.585618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.585618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.114454 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -140.712 Base-Backbone interact. energy: -0.494 local terms energy: -143.030883 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -495.167360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.167360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.600104 (E_RNA) where: Base-Base interactions energy: -370.208 where: short stacking energy: -135.017 Base-Backbone interact. energy: -1.422 local terms energy: -130.970038 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 7.433 (S_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: 19 Temperature: 1.200000 Total energy: -435.186626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.186626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.699392 (E_RNA) where: Base-Base interactions energy: -335.136 where: short stacking energy: -130.070 Base-Backbone interact. energy: -0.409 local terms energy: -111.899916 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 11.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -445.537951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.537951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.692143 (E_RNA) where: Base-Base interactions energy: -331.895 where: short stacking energy: -133.225 Base-Backbone interact. energy: 1.161 local terms energy: -136.958183 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 22.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -443.690334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.690334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.684468 (E_RNA) where: Base-Base interactions energy: -342.180 where: short stacking energy: -123.071 Base-Backbone interact. energy: 0.144 local terms energy: -112.647720 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 10.994 (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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -464.700037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.700037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.337131 (E_RNA) where: Base-Base interactions energy: -362.286 where: short stacking energy: -137.534 Base-Backbone interact. energy: -1.163 local terms energy: -113.887462 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 12.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -604.127686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.478891 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.002 local terms energy: -162.212704 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -578.437524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974095 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.280 local terms energy: -152.301330 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -44.653 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -538.705500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.705500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.173232 (E_RNA) where: Base-Base interactions energy: -400.828 where: short stacking energy: -146.104 Base-Backbone interact. energy: 3.237 local terms energy: -142.582096 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -39.257 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: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -522.997773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.811319 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -141.268 Base-Backbone interact. energy: 1.208 local terms energy: -142.472306 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -490.665447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.665447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.819929 (E_RNA) where: Base-Base interactions energy: -356.519 where: short stacking energy: -134.567 Base-Backbone interact. energy: 1.131 local terms energy: -142.431303 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -519.666671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.666671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.598798 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.289 local terms energy: -143.728357 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 3.932 (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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -441.723962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.723962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.390141 (E_RNA) where: Base-Base interactions energy: -330.959 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.579 local terms energy: -119.144794 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -427.105809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.105809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.540049 (E_RNA) where: Base-Base interactions energy: -309.473 where: short stacking energy: -124.572 Base-Backbone interact. energy: -0.653 local terms energy: -140.413685 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 23.434 (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: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -484.292347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.292347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.958258 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.220 local terms energy: -124.165257 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 16.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -433.924258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.924258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.750476 (E_RNA) where: Base-Base interactions energy: -330.614 where: short stacking energy: -122.894 Base-Backbone interact. energy: 0.561 local terms energy: -113.697245 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -33.411 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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -607.904796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.126411 (E_RNA) where: Base-Base interactions energy: -448.267 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.001 local terms energy: -159.858689 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -574.598777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.598777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801170 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.379 local terms energy: -147.910638 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -530.185071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.185071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.490570 (E_RNA) where: Base-Base interactions energy: -389.102 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.693 local terms energy: -145.695580 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -521.737690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.737690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.899597 (E_RNA) where: Base-Base interactions energy: -387.022 where: short stacking energy: -143.675 Base-Backbone interact. energy: -0.314 local terms energy: -136.563390 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -494.512442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.512442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.946313 (E_RNA) where: Base-Base interactions energy: -357.886 where: short stacking energy: -134.505 Base-Backbone interact. energy: -1.275 local terms energy: -140.785148 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -532.403940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.591810 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.479 local terms energy: -138.817329 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -462.885444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.885444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.538159 (E_RNA) where: Base-Base interactions energy: -342.043 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.077 local terms energy: -127.418496 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -499.085385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.085385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.209054 (E_RNA) where: Base-Base interactions energy: -382.084 where: short stacking energy: -143.950 Base-Backbone interact. energy: -0.059 local terms energy: -128.066207 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -414.975504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.975504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.217345 (E_RNA) where: Base-Base interactions energy: -312.118 where: short stacking energy: -126.929 Base-Backbone interact. energy: -0.731 local terms energy: -127.368730 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 25.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -414.460772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.460772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.254400 (E_RNA) where: Base-Base interactions energy: -311.259 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.771 local terms energy: -117.224660 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 14.794 (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: 22 Temperature: 0.900000 Total energy: -607.279339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.279339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320844 (E_RNA) where: Base-Base interactions energy: -449.486 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.044 local terms energy: -157.791176 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -49.074 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: 22 Temperature: 0.950000 Total energy: -579.144617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.144617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.320615 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.049 local terms energy: -148.634320 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -43.156 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: 22 Temperature: 1.000000 Total energy: -527.863988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.222281 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.174 local terms energy: -147.041215 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -528.833209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.833209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.441603 (E_RNA) where: Base-Base interactions energy: -382.196 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.424 local terms energy: -149.821378 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -528.349503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.349503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.283382 (E_RNA) where: Base-Base interactions energy: -386.641 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.361 local terms energy: -142.281064 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.934 (S_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: 22 Temperature: 1.150000 Total energy: -478.908019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.908019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.247059 (E_RNA) where: Base-Base interactions energy: -362.779 where: short stacking energy: -135.690 Base-Backbone interact. energy: -1.645 local terms energy: -124.822933 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 10.339 (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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -498.753175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.753175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.409089 (E_RNA) where: Base-Base interactions energy: -378.802 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.003 local terms energy: -134.603886 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 14.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -444.294771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.294771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.003981 (E_RNA) where: Base-Base interactions energy: -327.265 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.148 local terms energy: -122.591269 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -428.978020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.978020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.220726 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -119.467 Base-Backbone interact. energy: 3.157 local terms energy: -121.477185 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 12.243 (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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -393.269622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.269622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.493496 (E_RNA) where: Base-Base interactions energy: -308.801 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.321 local terms energy: -113.371538 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 29.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -608.550010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.550010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.841541 (E_RNA) where: Base-Base interactions energy: -444.996 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.004 local terms energy: -165.044311 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.292 (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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -578.943712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.943712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.011370 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -163.528 Base-Backbone interact. energy: -1.012 local terms energy: -149.653298 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -528.490976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.490976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.446112 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -145.753 Base-Backbone interact. energy: 2.334 local terms energy: -141.068699 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -37.402 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -529.609122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.710227 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.662 local terms energy: -133.838676 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -532.101635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.101635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.474249 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.160 local terms energy: -142.294348 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -504.328991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.328991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789157 (E_RNA) where: Base-Base interactions energy: -373.189 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.003 local terms energy: -143.596500 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 12.460 (S_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: -449.937912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.937912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.457770 (E_RNA) where: Base-Base interactions energy: -330.095 where: short stacking energy: -122.184 Base-Backbone interact. energy: -0.133 local terms energy: -128.639738 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -445.752569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.752569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.800367 (E_RNA) where: Base-Base interactions energy: -327.990 where: short stacking energy: -123.400 Base-Backbone interact. energy: 0.738 local terms energy: -124.548941 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -433.051365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.051365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.211800 (E_RNA) where: Base-Base interactions energy: -324.460 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.053 local terms energy: -115.699142 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. 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: -392.676174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.676174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.245629 (E_RNA) where: Base-Base interactions energy: -298.927 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.813 local terms energy: -112.506075 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 19.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -612.201694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.201694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.509851 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -173.769 Base-Backbone interact. energy: -0.196 local terms energy: -170.071760 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -578.334878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.334878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.600293 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.680 local terms energy: -148.256553 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -537.445674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.544953 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -135.013 Base-Backbone interact. energy: -1.345 local terms energy: -153.921527 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -526.440491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.071669 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -137.406 Base-Backbone interact. energy: -0.337 local terms energy: -143.603081 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -528.004749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.004749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.382364 (E_RNA) where: Base-Base interactions energy: -380.018 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.117 local terms energy: -151.247266 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -516.350986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.350986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.742956 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.080 local terms energy: -141.776196 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 12.392 (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: 24 Temperature: 1.200000 Total energy: -457.988382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.988382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.978369 (E_RNA) where: Base-Base interactions energy: -340.051 where: short stacking energy: -126.850 Base-Backbone interact. energy: -0.715 local terms energy: -126.336312 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -422.839384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.839384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.248637 (E_RNA) where: Base-Base interactions energy: -317.699 where: short stacking energy: -126.636 Base-Backbone interact. energy: 0.868 local terms energy: -113.417590 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -418.971937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.971937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.093050 (E_RNA) where: Base-Base interactions energy: -317.561 where: short stacking energy: -116.148 Base-Backbone interact. energy: -0.406 local terms energy: -111.126108 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -378.021216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.021216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.160591 (E_RNA) where: Base-Base interactions energy: -287.671 where: short stacking energy: -108.685 Base-Backbone interact. energy: 0.240 local terms energy: -117.729724 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 27.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -604.312677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.312677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.446793 (E_RNA) where: Base-Base interactions energy: -436.382 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.122 local terms energy: -168.062545 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -542.485075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.485075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007691 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.282 local terms energy: -137.965793 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -44.215 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -575.191835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267836 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -156.198 Base-Backbone interact. energy: 1.630 local terms energy: -149.039443 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -44.306 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: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -534.679475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.679475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.084241 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -149.453 Base-Backbone interact. energy: 0.577 local terms energy: -144.618138 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -525.443471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.443471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.930951 (E_RNA) where: Base-Base interactions energy: -389.310 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.420 local terms energy: -139.200551 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -516.197196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.197196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.746255 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.410 local terms energy: -141.336005 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 14.549 (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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -454.932118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.932118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.625043 (E_RNA) where: Base-Base interactions energy: -328.791 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.845 local terms energy: -130.654705 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -445.321740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.321740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.879000 (E_RNA) where: Base-Base interactions energy: -342.235 where: short stacking energy: -125.817 Base-Backbone interact. energy: -0.029 local terms energy: -109.615505 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -33.234 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -429.700276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.700276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.138695 (E_RNA) where: Base-Base interactions energy: -316.454 where: short stacking energy: -130.167 Base-Backbone interact. energy: 0.847 local terms energy: -120.531827 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -334.379221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.379221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.423343 (E_RNA) where: Base-Base interactions energy: -259.276 where: short stacking energy: -104.821 Base-Backbone interact. energy: -0.971 local terms energy: -106.176756 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 32.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -608.485791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.485791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614997 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.000 local terms energy: -168.636434 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -546.256752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.256752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.053175 (E_RNA) where: Base-Base interactions energy: -401.916 where: short stacking energy: -151.544 Base-Backbone interact. energy: -1.225 local terms energy: -144.911827 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -571.074746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.074746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.257726 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -157.870 Base-Backbone interact. energy: 0.926 local terms energy: -148.856263 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -533.456555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.186937 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.185 local terms energy: -143.020952 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -517.607163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.607163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.467268 (E_RNA) where: Base-Base interactions energy: -386.362 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.001 local terms energy: -143.103853 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 11.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -536.620511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.620511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.611587 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.165 local terms energy: -142.890277 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -445.719152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.719152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.205095 (E_RNA) where: Base-Base interactions energy: -324.964 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.180 local terms energy: -128.445343 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -465.094818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.094818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.627533 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -137.008 Base-Backbone interact. energy: -1.266 local terms energy: -109.256821 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -7.800 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 8.533 (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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -428.646513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.646513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.445120 (E_RNA) where: Base-Base interactions energy: -318.389 where: short stacking energy: -126.407 Base-Backbone interact. energy: 1.532 local terms energy: -121.587793 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 9.799 (S_DIST_RNA) chem. 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: -358.338799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.338799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.783214 (E_RNA) where: Base-Base interactions energy: -277.623 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.388 local terms energy: -97.772029 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 17.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -615.525495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.525495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.830825 (E_RNA) where: Base-Base interactions energy: -445.919 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.003 local terms energy: -170.144833 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -584.619872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.619872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705425 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.638 local terms energy: -160.158462 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -529.191484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.191484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.977841 (E_RNA) where: Base-Base interactions energy: -383.264 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.950 local terms energy: -147.763579 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 2.786 (S_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: 27 Temperature: 1.050000 Total energy: -537.197177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.197177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.764966 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.095 local terms energy: -150.177635 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -534.605806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.605806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.200333 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.365 local terms energy: -149.490737 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -544.655287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.655287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060792 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.154 local terms energy: -139.263753 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -44.507 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: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -462.261358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.261358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.581314 (E_RNA) where: Base-Base interactions energy: -331.218 where: short stacking energy: -131.113 Base-Backbone interact. energy: 0.066 local terms energy: -136.428498 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -437.121762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.121762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.003469 (E_RNA) where: Base-Base interactions energy: -318.777 where: short stacking energy: -124.404 Base-Backbone interact. energy: -0.267 local terms energy: -127.979928 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -459.257280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.257280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.998612 (E_RNA) where: Base-Base interactions energy: -350.055 where: short stacking energy: -129.885 Base-Backbone interact. energy: -2.085 local terms energy: -112.858731 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -378.668339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.668339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.469419 (E_RNA) where: Base-Base interactions energy: -280.606 where: short stacking energy: -110.433 Base-Backbone interact. energy: 2.336 local terms energy: -114.199340 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 13.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -591.030025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.107802 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.215 local terms energy: -151.813915 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -600.247438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.247438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476368 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.083274 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -541.253242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103678 (E_RNA) where: Base-Base interactions energy: -402.087 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.020 local terms energy: -151.997225 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 12.850 (S_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: -546.178801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.178801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322708 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -151.531 Base-Backbone interact. energy: -1.023 local terms energy: -148.715039 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -554.584428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.584428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097641 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.174 local terms energy: -141.601313 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -511.620088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.620088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.483120 (E_RNA) where: Base-Base interactions energy: -390.719 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.304 local terms energy: -123.460269 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.960 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -447.740447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.740447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.927109 (E_RNA) where: Base-Base interactions energy: -317.827 where: short stacking energy: -123.823 Base-Backbone interact. energy: -0.512 local terms energy: -137.627660 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -454.515492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.515492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.057167 (E_RNA) where: Base-Base interactions energy: -336.420 where: short stacking energy: -130.456 Base-Backbone interact. energy: 0.872 local terms energy: -125.515461 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -447.140816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.140816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.792673 (E_RNA) where: Base-Base interactions energy: -327.053 where: short stacking energy: -126.957 Base-Backbone interact. energy: -0.354 local terms energy: -126.385463 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -397.944275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.944275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.751486 (E_RNA) where: Base-Base interactions energy: -292.907 where: short stacking energy: -117.831 Base-Backbone interact. energy: -0.391 local terms energy: -117.453350 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 12.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -578.000681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.000681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.312047 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.343 local terms energy: -155.348607 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -44.431 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -609.316261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.316261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.605308 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.002 local terms energy: -167.536589 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -550.182722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.182722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674717 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.001 local terms energy: -158.128604 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 14.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -571.536193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762037 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.003 local terms energy: -153.478092 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -530.621667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.621667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.406070 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -146.272 Base-Backbone interact. energy: -0.663 local terms energy: -135.090299 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -42.178 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: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -518.405361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.700122 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -144.737 Base-Backbone interact. energy: 2.364 local terms energy: -132.535310 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -38.736 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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -472.883452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.883452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.861775 (E_RNA) where: Base-Base interactions energy: -350.894 where: short stacking energy: -131.667 Base-Backbone interact. energy: 3.291 local terms energy: -132.258388 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -462.114659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.114659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.895177 (E_RNA) where: Base-Base interactions energy: -339.070 where: short stacking energy: -128.427 Base-Backbone interact. energy: 2.449 local terms energy: -135.273399 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -448.332721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.332721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.647923 (E_RNA) where: Base-Base interactions energy: -325.762 where: short stacking energy: -120.079 Base-Backbone interact. energy: 1.138 local terms energy: -130.023592 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 6.315 (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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -399.187920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.187920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.824414 (E_RNA) where: Base-Base interactions energy: -300.990 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.731 local terms energy: -118.103219 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 20.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -607.231875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.337315 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.001 local terms energy: -168.639231 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -571.081158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395553 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.236 local terms energy: -147.207409 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -44.955 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -571.981887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422555 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.004 local terms energy: -150.141676 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -535.608019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.608019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.847155 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.316 local terms energy: -159.652699 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 14.239 (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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -537.158658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.158658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.895843 (E_RNA) where: Base-Base interactions energy: -394.775 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.389 local terms energy: -142.731260 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -508.091720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.091720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.355461 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -137.993 Base-Backbone interact. energy: 0.890 local terms energy: -131.939985 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 2.264 (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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -463.434096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.434096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.156829 (E_RNA) where: Base-Base interactions energy: -342.158 where: short stacking energy: -116.269 Base-Backbone interact. energy: 0.520 local terms energy: -123.519353 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -458.860142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.860142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.156810 (E_RNA) where: Base-Base interactions energy: -343.402 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.802 local terms energy: -118.953133 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -448.731903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.731903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.654157 (E_RNA) where: Base-Base interactions energy: -335.856 where: short stacking energy: -125.496 Base-Backbone interact. energy: -0.340 local terms energy: -121.457902 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -378.781202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.781202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.448828 (E_RNA) where: Base-Base interactions energy: -297.203 where: short stacking energy: -106.981 Base-Backbone interact. energy: 2.750 local terms energy: -102.995513 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 18.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -602.937465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.937465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.127761 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.002 local terms energy: -165.771321 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -585.274093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549130 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.200 local terms energy: -158.372123 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -573.656647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.735259 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.004 local terms energy: -133.528439 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -46.352 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -529.216609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.152434 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.732 local terms energy: -144.739628 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -519.195034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.195034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.593772 (E_RNA) where: Base-Base interactions energy: -379.337 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.041 local terms energy: -152.216039 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 12.399 (S_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: 31 Temperature: 1.150000 Total energy: -510.893406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.893406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.728388 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -143.661 Base-Backbone interact. energy: 1.771 local terms energy: -121.390790 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -461.726835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.726835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.633320 (E_RNA) where: Base-Base interactions energy: -341.201 where: short stacking energy: -123.189 Base-Backbone interact. energy: 6.193 local terms energy: -129.626178 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -472.651938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.651938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.157981 (E_RNA) where: Base-Base interactions energy: -351.407 where: short stacking energy: -134.582 Base-Backbone interact. energy: -1.121 local terms energy: -128.630304 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -438.505369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.505369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786348 (E_RNA) where: Base-Base interactions energy: -323.198 where: short stacking energy: -123.295 Base-Backbone interact. energy: -0.597 local terms energy: -125.990608 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 11.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -390.373136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.373136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.657404 (E_RNA) where: Base-Base interactions energy: -273.587 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.985 local terms energy: -128.084570 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 12.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -595.665677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.854033 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.246 local terms energy: -163.095208 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -610.864622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.864622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.113317 (E_RNA) where: Base-Base interactions energy: -447.456 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.001 local terms energy: -163.656815 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -579.778145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.778145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889864 (E_RNA) where: Base-Base interactions energy: -437.749 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.021 local terms energy: -142.120156 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.384 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -553.446006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.446006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.497633 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.020 local terms energy: -144.515531 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -536.139027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.139027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.976341 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.005 local terms energy: -151.495615 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 13.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -520.390869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.390869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.738495 (E_RNA) where: Base-Base interactions energy: -390.826 where: short stacking energy: -142.677 Base-Backbone interact. energy: 0.748 local terms energy: -133.661245 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -41.003 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -482.133883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.133883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.523255 (E_RNA) where: Base-Base interactions energy: -351.705 where: short stacking energy: -128.172 Base-Backbone interact. energy: -1.862 local terms energy: -134.956569 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -457.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.363476 (E_RNA) where: Base-Base interactions energy: -348.211 where: short stacking energy: -127.861 Base-Backbone interact. energy: 0.130 local terms energy: -119.283390 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -405.344560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.344560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.613392 (E_RNA) where: Base-Base interactions energy: -306.580 where: short stacking energy: -114.557 Base-Backbone interact. energy: 1.309 local terms energy: -120.342431 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 20.269 (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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -404.990985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.990985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.373585 (E_RNA) where: Base-Base interactions energy: -301.825 where: short stacking energy: -115.244 Base-Backbone interact. energy: 0.717 local terms energy: -112.265072 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 8.383 (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: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -585.411460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680438 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.315 local terms energy: -158.710161 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -616.388892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.388892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.913212 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -176.784 Base-Backbone interact. energy: -0.002 local terms energy: -175.751599 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -53.418 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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -588.171971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.171971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328386 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.001 local terms energy: -153.768735 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -528.358033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.358033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860207 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.034 local terms energy: -144.763937 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 13.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -519.098943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.098943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.479082 (E_RNA) where: Base-Base interactions energy: -390.569 where: short stacking energy: -148.628 Base-Backbone interact. energy: -1.413 local terms energy: -127.496774 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -42.751 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -524.711049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.711049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.199312 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -145.390 Base-Backbone interact. energy: -1.336 local terms energy: -141.390770 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -476.209632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.209632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.468264 (E_RNA) where: Base-Base interactions energy: -349.330 where: short stacking energy: -141.422 Base-Backbone interact. energy: -1.050 local terms energy: -139.087936 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 13.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -454.119068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.119068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.595213 (E_RNA) where: Base-Base interactions energy: -354.671 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.187 local terms energy: -108.736893 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -403.130254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.130254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.681113 (E_RNA) where: Base-Base interactions energy: -312.590 where: short stacking energy: -114.034 Base-Backbone interact. energy: -2.819 local terms energy: -109.272948 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 21.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -397.389162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.389162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.787536 (E_RNA) where: Base-Base interactions energy: -298.249 where: short stacking energy: -113.660 Base-Backbone interact. energy: 3.018 local terms energy: -118.557015 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 16.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -609.449664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734122 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.001 local terms energy: -165.701944 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -574.431927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.431927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.811815 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.581 local terms energy: -154.262317 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -44.992 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: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -592.067025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.067025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431525 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.127 local terms energy: -160.648703 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.417 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -525.616380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.616380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886912 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.001 local terms energy: -151.058285 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 12.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -531.222561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.222561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.195166 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -143.251 Base-Backbone interact. energy: 3.296 local terms energy: -152.329463 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 2.973 (S_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: -524.751546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.751546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.390793 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -144.357 Base-Backbone interact. energy: 0.195 local terms energy: -132.913426 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -484.122279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.122279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.275791 (E_RNA) where: Base-Base interactions energy: -364.126 where: short stacking energy: -141.257 Base-Backbone interact. energy: -1.038 local terms energy: -126.861278 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -453.173518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.173518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.370855 (E_RNA) where: Base-Base interactions energy: -343.409 where: short stacking energy: -128.068 Base-Backbone interact. energy: 3.441 local terms energy: -119.402231 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 6.197 (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: 34 Temperature: 1.300000 Total energy: -434.014789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.014789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.648465 (E_RNA) where: Base-Base interactions energy: -331.951 where: short stacking energy: -123.541 Base-Backbone interact. energy: -0.829 local terms energy: -109.401862 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -400.049020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.049020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.065377 (E_RNA) where: Base-Base interactions energy: -298.201 where: short stacking energy: -119.354 Base-Backbone interact. energy: -1.774 local terms energy: -119.090478 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 19.016 (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: 35 Temperature: 0.900000 Total energy: -608.919943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.919943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.231074 (E_RNA) where: Base-Base interactions energy: -441.009 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.238 local terms energy: -168.737985 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.311 (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: 35 Temperature: 0.950000 Total energy: -584.287984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.314873 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.203 local terms energy: -164.891174 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -592.206637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521982 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.126 local terms energy: -158.663854 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -540.361365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.361365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.897447 (E_RNA) where: Base-Base interactions energy: -402.178 where: short stacking energy: -147.069 Base-Backbone interact. energy: 1.334 local terms energy: -140.053975 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -512.729450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.729450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.223272 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.020 local terms energy: -148.061599 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 15.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -529.865832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.865832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157635 (E_RNA) where: Base-Base interactions energy: -390.905 where: short stacking energy: -147.219 Base-Backbone interact. energy: 0.232 local terms energy: -139.484436 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -467.580918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.580918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.930164 (E_RNA) where: Base-Base interactions energy: -343.944 where: short stacking energy: -128.571 Base-Backbone interact. energy: -1.474 local terms energy: -130.822083 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -457.623044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.623044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.933257 (E_RNA) where: Base-Base interactions energy: -344.498 where: short stacking energy: -135.231 Base-Backbone interact. energy: 11.293 local terms energy: -127.728301 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 3.310 (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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -440.996996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.996996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.517919 (E_RNA) where: Base-Base interactions energy: -332.572 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.947 local terms energy: -117.999097 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 10.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -453.631394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.631394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.702767 (E_RNA) where: Base-Base interactions energy: -325.870 where: short stacking energy: -129.012 Base-Backbone interact. energy: -1.443 local terms energy: -137.389364 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 11.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -605.708720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.708720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.788536 (E_RNA) where: Base-Base interactions energy: -448.390 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.009 local terms energy: -157.389996 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -584.567304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.567304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749988 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.770 local terms energy: -150.353540 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -602.120902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.120902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252151 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.122 local terms energy: -163.473866 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -543.973081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.973081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.260593 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -147.589 Base-Backbone interact. energy: 2.005 local terms energy: -145.841529 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -538.977174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.977174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.569445 (E_RNA) where: Base-Base interactions energy: -412.533 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.616 local terms energy: -128.420251 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -499.047120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.047120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.480877 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.079 local terms energy: -129.308657 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 14.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -467.179305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.179305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.093205 (E_RNA) where: Base-Base interactions energy: -349.471 where: short stacking energy: -126.850 Base-Backbone interact. energy: -0.117 local terms energy: -120.505339 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -464.746299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.746299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.084488 (E_RNA) where: Base-Base interactions energy: -345.053 where: short stacking energy: -130.877 Base-Backbone interact. energy: -1.727 local terms energy: -126.747748 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -451.166933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.166933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.582533 (E_RNA) where: Base-Base interactions energy: -331.981 where: short stacking energy: -125.401 Base-Backbone interact. energy: -2.010 local terms energy: -125.591819 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -410.582099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.582099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.200006 (E_RNA) where: Base-Base interactions energy: -302.254 where: short stacking energy: -109.214 Base-Backbone interact. energy: 0.876 local terms energy: -120.822643 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. 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: -605.856714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.856714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233980 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -174.288 Base-Backbone interact. energy: -0.001 local terms energy: -162.332167 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -591.933308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.933308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349758 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.042 local terms energy: -160.572543 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.853 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -573.109828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.109828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429127 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.453 local terms energy: -151.617150 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -544.999072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.999072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.357205 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -138.215 Base-Backbone interact. energy: 0.336 local terms energy: -147.492680 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -551.348679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.348679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568151 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.602 local terms energy: -142.081105 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -42.178 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -509.021300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.021300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.364056 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.076 local terms energy: -147.643590 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 12.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -446.673313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.673313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.417441 (E_RNA) where: Base-Base interactions energy: -328.340 where: short stacking energy: -124.872 Base-Backbone interact. energy: 0.006 local terms energy: -121.083325 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 2.744 (S_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: -479.052845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.052845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.720359 (E_RNA) where: Base-Base interactions energy: -354.774 where: short stacking energy: -132.981 Base-Backbone interact. energy: -3.062 local terms energy: -130.884860 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 9.668 (S_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: 37 Temperature: 1.300000 Total energy: -463.818977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.818977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.493540 (E_RNA) where: Base-Base interactions energy: -345.571 where: short stacking energy: -129.764 Base-Backbone interact. energy: -1.188 local terms energy: -125.485911 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -412.734217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.734217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.396501 (E_RNA) where: Base-Base interactions energy: -298.228 where: short stacking energy: -107.357 Base-Backbone interact. energy: 0.960 local terms energy: -126.128203 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 10.662 (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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -604.796023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039835 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.588 local terms energy: -163.944999 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -593.449626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.449626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.575011 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.036 local terms energy: -162.333026 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -573.651311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035181 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.060 local terms energy: -155.437483 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -542.795645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.795645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.911602 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -145.025 Base-Backbone interact. energy: 8.070 local terms energy: -141.367741 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -551.574756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.574756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.737011 (E_RNA) where: Base-Base interactions energy: -416.232 where: short stacking energy: -153.943 Base-Backbone interact. energy: 2.740 local terms energy: -138.245153 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -44.117 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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -502.781769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.781769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.683574 (E_RNA) where: Base-Base interactions energy: -382.478 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.014 local terms energy: -135.071491 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 11.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.881 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -492.305257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.305257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.807621 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -139.260 Base-Backbone interact. energy: 0.032 local terms energy: -125.214874 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -437.516437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.516437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.500992 (E_RNA) where: Base-Base interactions energy: -323.939 where: short stacking energy: -117.602 Base-Backbone interact. energy: 3.430 local terms energy: -119.992408 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 2.985 (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: 38 Temperature: 1.300000 Total energy: -449.243941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.243941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.588664 (E_RNA) where: Base-Base interactions energy: -334.128 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.547 local terms energy: -131.913333 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 17.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -458.142683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.142683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.562024 (E_RNA) where: Base-Base interactions energy: -346.946 where: short stacking energy: -127.918 Base-Backbone interact. energy: -0.938 local terms energy: -115.707498 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -605.687723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.687723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.860720 (E_RNA) where: Base-Base interactions energy: -440.756 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.005 local terms energy: -165.560125 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -581.921939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008513 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.191 local terms energy: -149.929312 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -596.785928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.111863 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -167.184 Base-Backbone interact. energy: 0.024 local terms energy: -166.388236 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -548.430573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.430573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.683621 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -148.054 Base-Backbone interact. energy: 0.832 local terms energy: -151.957109 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -40.423 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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -565.003757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.003757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156109 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -152.914 Base-Backbone interact. energy: 1.623 local terms energy: -152.261909 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -497.576113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.576113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.958675 (E_RNA) where: Base-Base interactions energy: -363.173 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.844 local terms energy: -138.941230 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -499.838415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.838415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.365894 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.079 local terms energy: -139.873563 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 13.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -465.870716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.870716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.073110 (E_RNA) where: Base-Base interactions energy: -344.995 where: short stacking energy: -128.631 Base-Backbone interact. energy: 3.402 local terms energy: -132.480025 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 8.202 (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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -410.206405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.206405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.642560 (E_RNA) where: Base-Base interactions energy: -310.178 where: short stacking energy: -100.188 Base-Backbone interact. energy: 2.200 local terms energy: -104.664729 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 2.436 (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: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -455.418216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.418216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.883049 (E_RNA) where: Base-Base interactions energy: -332.927 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.282 local terms energy: -128.673457 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -585.100928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.516081 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.537 local terms energy: -158.891126 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -598.517265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.517265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915407 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.122 local terms energy: -166.165556 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -604.041352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163397 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.001 local terms energy: -166.523622 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -546.261288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.261288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.643430 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -148.430 Base-Backbone interact. energy: 4.048 local terms energy: -144.693344 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -40.819 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: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -571.042003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.042003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.380270 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.371 local terms energy: -139.279666 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -493.641980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.641980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.199685 (E_RNA) where: Base-Base interactions energy: -368.937 where: short stacking energy: -139.071 Base-Backbone interact. energy: -1.255 local terms energy: -128.007203 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -470.005589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.005589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.385035 (E_RNA) where: Base-Base interactions energy: -346.659 where: short stacking energy: -136.059 Base-Backbone interact. energy: 0.302 local terms energy: -127.028469 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 3.379 (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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -493.873525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.873525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.276468 (E_RNA) where: Base-Base interactions energy: -374.126 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.163 local terms energy: -133.987057 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -474.076629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.076629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.276197 (E_RNA) where: Base-Base interactions energy: -350.641 where: short stacking energy: -132.924 Base-Backbone interact. energy: -1.952 local terms energy: -129.883527 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -376.875006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.875006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.115027 (E_RNA) where: Base-Base interactions energy: -281.396 where: short stacking energy: -103.784 Base-Backbone interact. energy: 0.857 local terms energy: -103.059658 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -581.633203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923378 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.940 local terms energy: -158.611420 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -606.098627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.098627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.365285 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.128 local terms energy: -161.421474 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -596.318617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.318617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546851 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.004 local terms energy: -156.711616 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -577.874225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.998496 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.853 local terms energy: -154.051625 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -546.706317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.706317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.095187 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -147.090 Base-Backbone interact. energy: 1.167 local terms energy: -138.011282 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -38.563 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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -479.187032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.187032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.302082 (E_RNA) where: Base-Base interactions energy: -353.637 where: short stacking energy: -133.754 Base-Backbone interact. energy: -1.190 local terms energy: -128.474846 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -36.857 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -482.693979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.693979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.332822 (E_RNA) where: Base-Base interactions energy: -355.745 where: short stacking energy: -135.121 Base-Backbone interact. energy: -0.072 local terms energy: -136.516088 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 9.639 (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: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -478.921496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.921496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.719654 (E_RNA) where: Base-Base interactions energy: -359.224 where: short stacking energy: -144.572 Base-Backbone interact. energy: 1.404 local terms energy: -131.645484 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -472.512956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.512956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.416389 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -140.188 Base-Backbone interact. energy: -0.074 local terms energy: -134.402419 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 15.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -388.151531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.151531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.183372 (E_RNA) where: Base-Base interactions energy: -276.883 where: short stacking energy: -97.183 Base-Backbone interact. energy: -0.533 local terms energy: -115.230201 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -610.336435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.336435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.491672 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.004 local terms energy: -166.847248 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -581.830175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022096 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.450 local terms energy: -151.280806 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -594.968139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.968139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.115263 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.000 local terms energy: -164.123288 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -571.267481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.267481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440703 (E_RNA) where: Base-Base interactions energy: -417.775 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.530 local terms energy: -153.135643 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -527.934785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.881232 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -148.649 Base-Backbone interact. energy: 1.927 local terms energy: -131.424654 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -37.172 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -480.093608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.093608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.285941 (E_RNA) where: Base-Base interactions energy: -337.779 where: short stacking energy: -133.140 Base-Backbone interact. energy: -1.090 local terms energy: -146.416945 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 5.192 (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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -484.882213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.882213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.547626 (E_RNA) where: Base-Base interactions energy: -364.421 where: short stacking energy: -134.441 Base-Backbone interact. energy: -1.069 local terms energy: -129.632907 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -467.156475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.156475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.895789 (E_RNA) where: Base-Base interactions energy: -346.307 where: short stacking energy: -125.980 Base-Backbone interact. energy: 3.409 local terms energy: -131.998524 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 7.739 (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: 42 Temperature: 1.300000 Total energy: -472.773535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.773535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.829078 (E_RNA) where: Base-Base interactions energy: -351.581 where: short stacking energy: -137.710 Base-Backbone interact. energy: -0.006 local terms energy: -138.878312 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 15.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -398.887352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.887352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.421363 (E_RNA) where: Base-Base interactions energy: -287.911 where: short stacking energy: -110.148 Base-Backbone interact. energy: -0.868 local terms energy: -123.643085 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 13.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -615.381136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.381136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.493266 (E_RNA) where: Base-Base interactions energy: -449.374 where: short stacking energy: -175.973 Base-Backbone interact. energy: -0.001 local terms energy: -166.118510 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -597.880116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996977 (E_RNA) where: Base-Base interactions energy: -448.795 where: short stacking energy: -172.113 Base-Backbone interact. energy: -0.041 local terms energy: -149.160423 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.010 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -584.364209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.364209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554341 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -164.152 Base-Backbone interact. energy: -1.193 local terms energy: -154.967619 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -46.126 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: 43 Temperature: 1.050000 Total energy: -578.900021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.900021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205151 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.249 local terms energy: -152.782550 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -538.510196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.847088 (E_RNA) where: Base-Base interactions energy: -403.897 where: short stacking energy: -154.139 Base-Backbone interact. energy: 6.643 local terms energy: -141.593914 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -493.401023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.401023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.599420 (E_RNA) where: Base-Base interactions energy: -378.187 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.813 local terms energy: -118.599161 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -456.310730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.310730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.825477 (E_RNA) where: Base-Base interactions energy: -342.308 where: short stacking energy: -131.134 Base-Backbone interact. energy: -2.202 local terms energy: -117.315465 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 5.515 (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: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -484.914735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.914735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.105140 (E_RNA) where: Base-Base interactions energy: -357.804 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.158 local terms energy: -143.143548 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 16.190 (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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -480.330178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.330178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404580 (E_RNA) where: Base-Base interactions energy: -359.949 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.526 local terms energy: -125.929754 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -391.916974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.916974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.426893 (E_RNA) where: Base-Base interactions energy: -288.640 where: short stacking energy: -113.210 Base-Backbone interact. energy: -0.752 local terms energy: -113.035249 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 10.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -605.724244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.772701 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.005 local terms energy: -165.529381 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -594.263318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.263318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390430 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.003 local terms energy: -156.362219 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -586.242198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.242198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658170 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.466 local terms energy: -164.573616 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -569.637737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761021 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.488 local terms energy: -149.736871 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -44.842 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: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -542.312792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602013 (E_RNA) where: Base-Base interactions energy: -401.416 where: short stacking energy: -147.048 Base-Backbone interact. energy: 0.516 local terms energy: -141.701970 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -41.210 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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -483.938468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.938468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.804080 (E_RNA) where: Base-Base interactions energy: -346.867 where: short stacking energy: -129.814 Base-Backbone interact. energy: -2.066 local terms energy: -142.044205 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -494.888685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.888685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.391859 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.127 local terms energy: -133.547428 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 14.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -453.632989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.632989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.488455 (E_RNA) where: Base-Base interactions energy: -345.415 where: short stacking energy: -131.631 Base-Backbone interact. energy: -1.939 local terms energy: -115.134085 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 8.855 (S_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: 44 Temperature: 1.300000 Total energy: -383.977990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.977990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.452664 (E_RNA) where: Base-Base interactions energy: -289.024 where: short stacking energy: -97.426 Base-Backbone interact. energy: -0.120 local terms energy: -100.308039 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -449.795218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.795218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.773178 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -119.282 Base-Backbone interact. energy: -1.697 local terms energy: -129.704571 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 12.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -612.961679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.961679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.233763 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.001 local terms energy: -170.918916 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -592.504310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.671080 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.004 local terms energy: -155.592023 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -582.321296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.321296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.476651 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.894 local terms energy: -155.089990 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -43.647 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -573.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928723 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.840 local terms energy: -159.718929 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -541.274119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.274119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827202 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.876 local terms energy: -139.111404 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -42.483 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: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -505.231506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.231506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.165018 (E_RNA) where: Base-Base interactions energy: -379.279 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.089 local terms energy: -141.796686 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 15.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -462.568934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.568934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.942400 (E_RNA) where: Base-Base interactions energy: -344.518 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.506 local terms energy: -121.918183 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 4.373 (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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -449.830455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.830455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.108487 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -128.793 Base-Backbone interact. energy: -0.045 local terms energy: -130.788781 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 12.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -361.446405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.446405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.849848 (E_RNA) where: Base-Base interactions energy: -266.378 where: short stacking energy: -99.538 Base-Backbone interact. energy: 0.440 local terms energy: -101.911496 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -439.399364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.399364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.531060 (E_RNA) where: Base-Base interactions energy: -325.323 where: short stacking energy: -126.760 Base-Backbone interact. energy: -1.164 local terms energy: -127.044355 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 14.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -612.739745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.739745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.986377 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.000 local terms energy: -167.461627 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -594.399685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.399685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421111 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.001 local terms energy: -151.046646 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -576.135720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.135720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368515 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.349 local terms energy: -156.081759 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -577.660268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770299 (E_RNA) where: Base-Base interactions energy: -423.630 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.047 local terms energy: -154.093294 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -48.166 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: 46 Temperature: 1.100000 Total energy: -544.729784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.729784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.212517 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -147.264 Base-Backbone interact. energy: 5.154 local terms energy: -148.099813 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -515.238785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.238785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.362651 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.180 local terms energy: -148.925779 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 14.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -446.532543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.532543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.854584 (E_RNA) where: Base-Base interactions energy: -329.708 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.865 local terms energy: -126.281711 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -463.746102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.746102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.909296 (E_RNA) where: Base-Base interactions energy: -333.816 where: short stacking energy: -123.381 Base-Backbone interact. energy: -1.788 local terms energy: -133.305664 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -450.818759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.818759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.337097 (E_RNA) where: Base-Base interactions energy: -346.869 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.548 local terms energy: -118.920408 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -37.429 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: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -363.606555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.606555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.847466 (E_RNA) where: Base-Base interactions energy: -267.234 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.391 local terms energy: -107.470918 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -613.152929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.152929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.293804 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.043 local terms energy: -169.658395 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.545 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -581.971992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.971992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185300 (E_RNA) where: Base-Base interactions energy: -423.903 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.233 local terms energy: -158.049073 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -597.725283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879783 (E_RNA) where: Base-Base interactions energy: -434.186 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.001 local terms energy: -163.692400 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -550.033223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086947 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.770 local terms energy: -146.139271 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -41.076 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: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -573.133238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.133238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663501 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.279 local terms energy: -151.116681 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -516.479633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.479633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.653307 (E_RNA) where: Base-Base interactions energy: -385.119 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.311 local terms energy: -144.223829 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 13.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -451.332033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.332033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.795852 (E_RNA) where: Base-Base interactions energy: -334.751 where: short stacking energy: -123.019 Base-Backbone interact. energy: -1.355 local terms energy: -119.690349 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -480.278554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.278554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404419 (E_RNA) where: Base-Base interactions energy: -352.076 where: short stacking energy: -135.186 Base-Backbone interact. energy: -1.254 local terms energy: -133.074324 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -453.117082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.117082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.561805 (E_RNA) where: Base-Base interactions energy: -337.067 where: short stacking energy: -133.890 Base-Backbone interact. energy: 5.691 local terms energy: -132.185770 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 10.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -328.754513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.754513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.301019 (E_RNA) where: Base-Base interactions energy: -232.025 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.186 local terms energy: -106.974455 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -608.710167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.082552 (E_RNA) where: Base-Base interactions energy: -450.010 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.044 local terms energy: -159.028045 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -51.473 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -587.016861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.016861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.581219 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.871 local terms energy: -163.135207 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -601.853344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239991 (E_RNA) where: Base-Base interactions energy: -443.232 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.000 local terms energy: -159.008118 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -544.867957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.867957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.235412 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -141.570 Base-Backbone interact. energy: -1.020 local terms energy: -148.228768 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -577.980763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.980763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317360 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.018 local terms energy: -156.692637 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -47.913 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -512.345046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.345046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.735321 (E_RNA) where: Base-Base interactions energy: -374.752 where: short stacking energy: -150.267 Base-Backbone interact. energy: 0.066 local terms energy: -151.049157 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -483.137632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.137632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.847677 (E_RNA) where: Base-Base interactions energy: -360.738 where: short stacking energy: -136.974 Base-Backbone interact. energy: -1.471 local terms energy: -127.638791 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 6.710 (S_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: -461.170497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.170497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.243289 (E_RNA) where: Base-Base interactions energy: -327.028 where: short stacking energy: -126.389 Base-Backbone interact. energy: -1.277 local terms energy: -139.547849 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -456.501015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.501015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.295093 (E_RNA) where: Base-Base interactions energy: -341.183 where: short stacking energy: -130.330 Base-Backbone interact. energy: -1.812 local terms energy: -120.300351 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -347.193794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.193794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.795055 (E_RNA) where: Base-Base interactions energy: -257.820 where: short stacking energy: -96.827 Base-Backbone interact. energy: -1.089 local terms energy: -101.997078 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 13.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -615.569672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.569672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.738583 (E_RNA) where: Base-Base interactions energy: -446.561 where: short stacking energy: -178.885 Base-Backbone interact. energy: -0.042 local terms energy: -169.475535 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -605.121107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.121107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266422 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.042 local terms energy: -167.162168 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.212 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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -581.794071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.927217 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.190 local terms energy: -153.732717 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -587.378551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506756 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.000 local terms energy: -164.336917 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -533.266202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.266202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.473710 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.284 local terms energy: -144.979856 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -491.472000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.472000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521306 (E_RNA) where: Base-Base interactions energy: -359.655 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.948 local terms energy: -137.917652 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -499.008340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.008340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.198654 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.283 local terms energy: -141.464553 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 12.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -455.114146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.114146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.748102 (E_RNA) where: Base-Base interactions energy: -336.758 where: short stacking energy: -121.035 Base-Backbone interact. energy: -2.369 local terms energy: -122.621840 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -465.708607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.708607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.604735 (E_RNA) where: Base-Base interactions energy: -342.796 where: short stacking energy: -129.303 Base-Backbone interact. energy: -0.875 local terms energy: -129.497734 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -346.309761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.309761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.281571 (E_RNA) where: Base-Base interactions energy: -250.393 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.513 local terms energy: -102.672954 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.989541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.989541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.230843 (E_RNA) where: Base-Base interactions energy: -445.639 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.000 local terms energy: -166.591032 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -609.836787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.836787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.005069 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.001 local terms energy: -169.820523 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -594.126013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.126013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290129 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.005 local terms energy: -159.675503 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.379 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -570.516977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.516977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.772546 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.175 local terms energy: -155.668910 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -503.081598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.081598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.066154 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -132.588 Base-Backbone interact. energy: -0.610 local terms energy: -132.919902 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 2.985 (S_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: 50 Temperature: 1.150000 Total energy: -524.145803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.145803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.327795 (E_RNA) where: Base-Base interactions energy: -393.814 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.731 local terms energy: -129.782245 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -500.725490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.725490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.586112 (E_RNA) where: Base-Base interactions energy: -373.410 where: short stacking energy: -143.719 Base-Backbone interact. energy: -0.028 local terms energy: -139.148289 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -461.346104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.346104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.739532 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -130.869 Base-Backbone interact. energy: -1.412 local terms energy: -129.305135 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 6.393 (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: 50 Temperature: 1.300000 Total energy: -454.541557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.541557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.355790 (E_RNA) where: Base-Base interactions energy: -337.140 where: short stacking energy: -128.018 Base-Backbone interact. energy: -1.015 local terms energy: -122.591381 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -365.677515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.677515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.056652 (E_RNA) where: Base-Base interactions energy: -275.012 where: short stacking energy: -99.080 Base-Backbone interact. energy: -1.363 local terms energy: -99.681828 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 10.379 (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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -614.669639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.669639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.767147 (E_RNA) where: Base-Base interactions energy: -450.805 where: short stacking energy: -177.645 Base-Backbone interact. energy: -0.009 local terms energy: -163.952775 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -600.539455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897407 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.000 local terms energy: -166.659272 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -592.283183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698075 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.004 local terms energy: -165.563039 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.892 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -506.897753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.897753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.315090 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -138.123 Base-Backbone interact. energy: -1.011 local terms energy: -131.953865 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -38.453 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -564.599426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.599426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233995 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.055 local terms energy: -152.560648 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -48.029 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: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -539.614720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.614720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.226470 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -151.837 Base-Backbone interact. energy: -1.964 local terms energy: -135.096457 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -38.998 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: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -493.241922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.241922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.167019 (E_RNA) where: Base-Base interactions energy: -367.127 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.006 local terms energy: -139.034282 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 12.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -477.654722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.654722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146443 (E_RNA) where: Base-Base interactions energy: -345.726 where: short stacking energy: -127.315 Base-Backbone interact. energy: -0.934 local terms energy: -134.485926 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -452.644926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.644926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.297091 (E_RNA) where: Base-Base interactions energy: -332.057 where: short stacking energy: -126.544 Base-Backbone interact. energy: 2.764 local terms energy: -127.344288 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -352.906621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.906621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.442588 (E_RNA) where: Base-Base interactions energy: -253.493 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.846 local terms energy: -112.103061 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 13.536 (S_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: 52 Temperature: 0.900000 Total energy: -608.037191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.534112 (E_RNA) where: Base-Base interactions energy: -439.051 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.005 local terms energy: -169.478616 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -604.465817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.465817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.617682 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.000 local terms energy: -166.084793 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -602.278774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.278774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502249 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.030 local terms energy: -166.131568 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -512.138276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.138276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.041641 (E_RNA) where: Base-Base interactions energy: -377.184 where: short stacking energy: -140.253 Base-Backbone interact. energy: -1.199 local terms energy: -138.658780 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -550.815531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.815531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160880 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -153.077 Base-Backbone interact. energy: 2.433 local terms energy: -141.007839 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -558.373575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.373575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672162 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -157.741 Base-Backbone interact. energy: 0.036 local terms energy: -139.990552 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -492.051970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.051970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.080075 (E_RNA) where: Base-Base interactions energy: -373.626 where: short stacking energy: -146.949 Base-Backbone interact. energy: -0.672 local terms energy: -127.782306 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 10.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -468.949666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.949666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.399328 (E_RNA) where: Base-Base interactions energy: -351.887 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.242 local terms energy: -122.270567 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -454.975328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.975328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.801953 (E_RNA) where: Base-Base interactions energy: -345.602 where: short stacking energy: -138.821 Base-Backbone interact. energy: 4.952 local terms energy: -122.152559 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 7.827 (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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -329.263217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.263217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.797932 (E_RNA) where: Base-Base interactions energy: -233.456 where: short stacking energy: -90.535 Base-Backbone interact. energy: 1.890 local terms energy: -111.231152 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 13.535 (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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -610.677008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.677008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.928879 (E_RNA) where: Base-Base interactions energy: -446.002 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.003 local terms energy: -164.924874 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -601.431208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.835135 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.002 local terms energy: -169.128993 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -596.912680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.912680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141237 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.328 local terms energy: -166.909594 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -544.887880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.887880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.076282 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -152.400 Base-Backbone interact. energy: 1.251 local terms energy: -130.956823 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -506.117315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.117315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.050259 (E_RNA) where: Base-Base interactions energy: -383.372 where: short stacking energy: -145.097 Base-Backbone interact. energy: -1.144 local terms energy: -126.534459 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -564.178082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.443304 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.028 local terms energy: -147.591502 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -494.670873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.670873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.514817 (E_RNA) where: Base-Base interactions energy: -371.419 where: short stacking energy: -141.289 Base-Backbone interact. energy: 0.672 local terms energy: -137.767871 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 13.844 (S_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: 53 Temperature: 1.250000 Total energy: -468.373393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.373393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.900727 (E_RNA) where: Base-Base interactions energy: -326.593 where: short stacking energy: -124.510 Base-Backbone interact. energy: -1.625 local terms energy: -143.682571 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -445.409662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.409662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.678044 (E_RNA) where: Base-Base interactions energy: -324.944 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.998 local terms energy: -126.736541 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 7.268 (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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -319.493543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.493543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.397046 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -87.864 Base-Backbone interact. energy: 2.155 local terms energy: -105.294974 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 16.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -614.039175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.039175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.369523 (E_RNA) where: Base-Base interactions energy: -444.961 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.156 local terms energy: -169.252777 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -604.170781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.427255 (E_RNA) where: Base-Base interactions energy: -446.107 where: short stacking energy: -173.824 Base-Backbone interact. energy: -0.002 local terms energy: -158.318492 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -560.477972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.477972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134620 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -156.712 Base-Backbone interact. energy: 0.116 local terms energy: -147.225807 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -41.162 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -593.526279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.526279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.627918 (E_RNA) where: Base-Base interactions energy: -434.199 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.004 local terms energy: -159.424365 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -563.849028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.849028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.935015 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.020 local terms energy: -144.916210 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -45.514 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -500.903947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.903947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.289130 (E_RNA) where: Base-Base interactions energy: -367.876 where: short stacking energy: -134.909 Base-Backbone interact. energy: 0.465 local terms energy: -135.878936 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -497.630572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.630572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.283073 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.008 local terms energy: -125.268925 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -489.045533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.045533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.943752 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -140.650 Base-Backbone interact. energy: -1.508 local terms energy: -127.117238 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -456.117780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.117780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.999567 (E_RNA) where: Base-Base interactions energy: -348.186 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.745 local terms energy: -112.068238 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. 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: -325.223827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.223827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.060644 (E_RNA) where: Base-Base interactions energy: -232.807 where: short stacking energy: -89.786 Base-Backbone interact. energy: 0.213 local terms energy: -108.466548 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 15.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -613.961744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.961744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.999862 (E_RNA) where: Base-Base interactions energy: -448.460 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.042 local terms energy: -165.497989 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -602.308088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.308088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.466439 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.000 local terms energy: -163.127427 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -566.176638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204977 (E_RNA) where: Base-Base interactions energy: -417.495 where: short stacking energy: -161.821 Base-Backbone interact. energy: -1.205 local terms energy: -147.504438 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -576.043858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.545189 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.053 local terms energy: -152.643919 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -580.410175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.473046 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.003 local terms energy: -152.717396 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -516.786562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.889847 (E_RNA) where: Base-Base interactions energy: -381.731 where: short stacking energy: -143.691 Base-Backbone interact. energy: -0.142 local terms energy: -146.057730 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 11.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -491.105135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.105135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.979205 (E_RNA) where: Base-Base interactions energy: -363.479 where: short stacking energy: -141.275 Base-Backbone interact. energy: 1.223 local terms energy: -137.723812 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -493.205045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.205045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.409028 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -140.002 Base-Backbone interact. energy: 2.339 local terms energy: -130.985162 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -439.937955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.937955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.570134 (E_RNA) where: Base-Base interactions energy: -333.910 where: short stacking energy: -122.291 Base-Backbone interact. energy: -1.248 local terms energy: -117.412453 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 12.632 (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: 55 Temperature: 1.350000 Total energy: -320.635810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.635810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.857321 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -76.560 Base-Backbone interact. energy: 3.677 local terms energy: -95.458389 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 14.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -613.363699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.363699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.424802 (E_RNA) where: Base-Base interactions energy: -448.722 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.001 local terms energy: -164.701832 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -604.845613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.026654 (E_RNA) where: Base-Base interactions energy: -443.297 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.001 local terms energy: -161.729394 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -575.238242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.389960 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.010 local terms energy: -145.612361 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -565.751004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.751004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167201 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -157.440 Base-Backbone interact. energy: -1.219 local terms energy: -147.767773 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -576.826227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.826227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507504 (E_RNA) where: Base-Base interactions energy: -419.341 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.001 local terms energy: -158.165038 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -48.246 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -500.646639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.646639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.740825 (E_RNA) where: Base-Base interactions energy: -372.721 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.329 local terms energy: -137.691025 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -480.743577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.743577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.615362 (E_RNA) where: Base-Base interactions energy: -354.028 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.670 local terms energy: -130.917578 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -511.228328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.228328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.578992 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.878 local terms energy: -136.505351 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -451.440687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.440687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.659399 (E_RNA) where: Base-Base interactions energy: -329.241 where: short stacking energy: -127.754 Base-Backbone interact. energy: -0.894 local terms energy: -128.524658 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -332.676431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.676431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.008181 (E_RNA) where: Base-Base interactions energy: -250.845 where: short stacking energy: -85.049 Base-Backbone interact. energy: 0.188 local terms energy: -95.350980 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 13.332 (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: 57 Temperature: 0.900000 Total energy: -605.233712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.233712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.594381 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.017 local terms energy: -159.804381 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -606.254125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.254125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357028 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.001 local terms energy: -168.917174 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.757 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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -589.274367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.274367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468285 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.033 local terms energy: -159.437050 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -594.457467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.457467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664378 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.173 local terms energy: -160.162437 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -544.789387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.789387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.345302 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.283 local terms energy: -151.310948 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -505.239884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.239884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.534809 (E_RNA) where: Base-Base interactions energy: -366.682 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.655 local terms energy: -142.197669 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 4.295 (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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -506.003391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.003391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.507474 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.008 local terms energy: -139.675405 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 11.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -467.705508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.705508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.217194 (E_RNA) where: Base-Base interactions energy: -341.732 where: short stacking energy: -132.457 Base-Backbone interact. energy: -0.698 local terms energy: -130.787293 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 5.512 (S_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: 57 Temperature: 1.300000 Total energy: -479.751131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.751131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.118368 (E_RNA) where: Base-Base interactions energy: -353.201 where: short stacking energy: -131.382 Base-Backbone interact. energy: 0.197 local terms energy: -130.114656 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -379.522163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.522163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.694611 (E_RNA) where: Base-Base interactions energy: -285.647 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.010 local terms energy: -108.036759 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 14.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -602.572410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.572410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.733167 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.001 local terms energy: -157.766181 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -607.164683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.164683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.436826 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.001 local terms energy: -164.691925 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -585.055888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223076 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.011 local terms energy: -155.181592 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.445 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: 58 Temperature: 1.050000 Total energy: -587.149368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.149368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638647 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.001 local terms energy: -157.971543 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.308 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: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -539.955695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.955695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.741076 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.917 local terms energy: -146.483975 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -40.088 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: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -498.384514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.384514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218112 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.929 local terms energy: -136.426543 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -508.354133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.902872 (E_RNA) where: Base-Base interactions energy: -384.943 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.002 local terms energy: -133.957195 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 10.549 (S_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: 58 Temperature: 1.250000 Total energy: -462.673979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.673979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.182813 (E_RNA) where: Base-Base interactions energy: -345.441 where: short stacking energy: -125.721 Base-Backbone interact. energy: -0.448 local terms energy: -120.371677 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -467.855877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.855877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.406063 (E_RNA) where: Base-Base interactions energy: -359.569 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.416 local terms energy: -111.421074 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -382.935940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.935940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.960892 (E_RNA) where: Base-Base interactions energy: -275.126 where: short stacking energy: -107.096 Base-Backbone interact. energy: 1.223 local terms energy: -127.057767 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 18.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -606.891697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.995767 (E_RNA) where: Base-Base interactions energy: -452.975 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.005 local terms energy: -154.015324 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -605.735270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.735270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838685 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.000 local terms energy: -165.342975 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.722 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -586.653404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215235 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.005 local terms energy: -147.654722 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -49.181 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: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -582.253783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.253783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522602 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.002 local terms energy: -155.693819 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -545.733638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.733638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.069478 (E_RNA) where: Base-Base interactions energy: -403.417 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.205 local terms energy: -142.447939 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -513.772249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.772249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.902953 (E_RNA) where: Base-Base interactions energy: -366.154 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.786 local terms energy: -151.962689 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -507.165885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.165885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.593732 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.021 local terms energy: -134.628749 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -483.034131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.034131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.841976 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -136.797 Base-Backbone interact. energy: 1.185 local terms energy: -127.936394 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 4.808 (S_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: 59 Temperature: 1.300000 Total energy: -445.453719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.453719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.120921 (E_RNA) where: Base-Base interactions energy: -329.727 where: short stacking energy: -125.149 Base-Backbone interact. energy: -0.446 local terms energy: -126.321558 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 10.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -390.098038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.098038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.846316 (E_RNA) where: Base-Base interactions energy: -297.798 where: short stacking energy: -112.002 Base-Backbone interact. energy: 3.435 local terms energy: -107.483000 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 11.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -608.430524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.430524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.578603 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.239 local terms energy: -165.905143 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -51.838 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: 60 Temperature: 0.950000 Total energy: -602.594716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.661483 (E_RNA) where: Base-Base interactions energy: -449.625 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.002 local terms energy: -153.035361 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -600.225061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.538435 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.002 local terms energy: -166.280867 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -586.487060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.487060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612109 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.000 local terms energy: -152.733700 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.370 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: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -540.443842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.655472 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.600 local terms energy: -137.410086 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -499.501289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.501289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.918614 (E_RNA) where: Base-Base interactions energy: -372.071 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.303 local terms energy: -136.835969 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -486.251736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.251736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.985075 (E_RNA) where: Base-Base interactions energy: -363.908 where: short stacking energy: -139.864 Base-Backbone interact. energy: 1.484 local terms energy: -128.561236 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -498.953329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.953329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850389 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.279 local terms energy: -129.385979 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 11.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -451.066377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.066377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.471066 (E_RNA) where: Base-Base interactions energy: -324.428 where: short stacking energy: -119.304 Base-Backbone interact. energy: 0.427 local terms energy: -134.470236 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -434.037555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.037555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.971544 (E_RNA) where: Base-Base interactions energy: -332.074 where: short stacking energy: -124.981 Base-Backbone interact. energy: 3.562 local terms energy: -110.459776 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 4.934 (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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -608.775858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.775858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.814194 (E_RNA) where: Base-Base interactions energy: -448.298 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.003 local terms energy: -160.513574 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.773429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.773429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.975638 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.212 local terms energy: -154.397168 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.934 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -597.497677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.497677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807597 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.002 local terms energy: -163.903340 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -585.533787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.533787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.883040 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.000 local terms energy: -152.089556 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -546.092258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.092258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493464 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -151.306 Base-Backbone interact. energy: 2.672 local terms energy: -146.052398 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -40.503 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -507.230533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.230533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.445490 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -142.457 Base-Backbone interact. energy: -1.198 local terms energy: -133.164592 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -508.129355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.129355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515579 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -133.591 Base-Backbone interact. energy: -0.365 local terms energy: -132.298146 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -40.983 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: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -504.936746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.936746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.249653 (E_RNA) where: Base-Base interactions energy: -381.112 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.015 local terms energy: -135.121792 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -454.782808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.782808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.513862 (E_RNA) where: Base-Base interactions energy: -341.440 where: short stacking energy: -124.439 Base-Backbone interact. energy: -1.062 local terms energy: -122.397545 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -466.550600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.550600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.252784 (E_RNA) where: Base-Base interactions energy: -346.509 where: short stacking energy: -129.585 Base-Backbone interact. energy: 5.385 local terms energy: -128.128815 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -620.827256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.827256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.959752 (E_RNA) where: Base-Base interactions energy: -454.046 where: short stacking energy: -178.674 Base-Backbone interact. energy: -0.000 local terms energy: -166.913947 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -595.892596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.208960 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.001 local terms energy: -158.330354 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -52.404 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -598.971489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.971489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.149294 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.001 local terms energy: -160.756842 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -593.637474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861017 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.001 local terms energy: -157.144608 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.079 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -507.743229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.743229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.630273 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -141.398 Base-Backbone interact. energy: -1.357 local terms energy: -139.063141 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 5.887 (S_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: 62 Temperature: 1.150000 Total energy: -526.718735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.718735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.259025 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -137.753 Base-Backbone interact. energy: 1.274 local terms energy: -152.921181 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -42.601 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -512.669355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.669355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.770417 (E_RNA) where: Base-Base interactions energy: -386.386 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.050 local terms energy: -139.335188 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 13.101 (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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -511.805160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.805160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.708438 (E_RNA) where: Base-Base interactions energy: -375.823 where: short stacking energy: -145.422 Base-Backbone interact. energy: -0.524 local terms energy: -136.360874 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -478.770031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.770031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.910440 (E_RNA) where: Base-Base interactions energy: -368.382 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.579 local terms energy: -114.949090 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -444.657685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.657685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.796659 (E_RNA) where: Base-Base interactions energy: -333.890 where: short stacking energy: -130.305 Base-Backbone interact. energy: -1.090 local terms energy: -116.816695 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -611.498037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.498037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.571404 (E_RNA) where: Base-Base interactions energy: -450.025 where: short stacking energy: -173.102 Base-Backbone interact. energy: 0.283 local terms energy: -161.829942 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -50.698 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -602.716069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.918477 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.001 local terms energy: -161.620813 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.123 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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -590.358442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797272 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.000 local terms energy: -157.263209 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -588.382800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802475 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -170.128 Base-Backbone interact. energy: 1.079 local terms energy: -167.366213 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.297 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: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -510.808547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.947707 (E_RNA) where: Base-Base interactions energy: -372.589 where: short stacking energy: -142.893 Base-Backbone interact. energy: 0.328 local terms energy: -142.687148 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 4.139 (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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -519.461562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831709 (E_RNA) where: Base-Base interactions energy: -393.630 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.121 local terms energy: -138.347807 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 12.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -535.688017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.688017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.963269 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -153.079 Base-Backbone interact. energy: 1.510 local terms energy: -144.689333 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -505.265557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.265557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.001538 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -138.504 Base-Backbone interact. energy: -1.520 local terms energy: -128.091960 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -41.951 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: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -500.065745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.065745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.634941 (E_RNA) where: Base-Base interactions energy: -370.349 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.516 local terms energy: -134.770276 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 5.569 (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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -447.988472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.988472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.769518 (E_RNA) where: Base-Base interactions energy: -322.949 where: short stacking energy: -119.227 Base-Backbone interact. energy: -1.311 local terms energy: -130.508771 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 6.781 (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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -608.109327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.109327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.149488 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.190305 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.740 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -605.445145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.445145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619442 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.001 local terms energy: -169.319543 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -49.680 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: 64 Temperature: 1.000000 Total energy: -600.893072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.157714 (E_RNA) where: Base-Base interactions energy: -443.465 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.003 local terms energy: -157.689082 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -590.767786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256283 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.367 local terms energy: -160.151766 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -533.048559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.048559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.591144 (E_RNA) where: Base-Base interactions energy: -397.358 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.292 local terms energy: -145.196072 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -516.668981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.668981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.814409 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -149.004 Base-Backbone interact. energy: -1.121 local terms energy: -140.737266 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -516.807072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.807072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.042317 (E_RNA) where: Base-Base interactions energy: -384.326 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.436 local terms energy: -134.280158 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -525.369085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.369085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.664118 (E_RNA) where: Base-Base interactions energy: -397.816 where: short stacking energy: -146.123 Base-Backbone interact. energy: 1.515 local terms energy: -129.363078 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -475.711431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.711431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.060463 (E_RNA) where: Base-Base interactions energy: -360.158 where: short stacking energy: -128.681 Base-Backbone interact. energy: -0.913 local terms energy: -122.989177 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 8.349 (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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -440.492529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.492529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.125408 (E_RNA) where: Base-Base interactions energy: -336.656 where: short stacking energy: -129.244 Base-Backbone interact. energy: -1.056 local terms energy: -109.412716 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 6.633 (S_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: 65 Temperature: 0.900000 Total energy: -612.852675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.852675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.265479 (E_RNA) where: Base-Base interactions energy: -447.779 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.126 local terms energy: -165.360233 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.752 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -602.391182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713696 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.001 local terms energy: -160.077480 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -602.511372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.629597 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.001 local terms energy: -165.508824 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -51.037 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -592.620576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840910 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.006 local terms energy: -155.982384 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -544.846466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.981999 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.168 local terms energy: -156.796889 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 10.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -547.724452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032375 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.685 local terms energy: -138.292724 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -498.744540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.744540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.042853 (E_RNA) where: Base-Base interactions energy: -365.708 where: short stacking energy: -136.924 Base-Backbone interact. energy: 0.066 local terms energy: -140.400342 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -518.223075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.589627 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -145.468 Base-Backbone interact. energy: 3.563 local terms energy: -142.418253 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -470.594284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.594284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.910375 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -134.861 Base-Backbone interact. energy: 0.284 local terms energy: -125.861880 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -422.748020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.748020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.660964 (E_RNA) where: Base-Base interactions energy: -308.249 where: short stacking energy: -113.300 Base-Backbone interact. energy: -1.110 local terms energy: -122.301659 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 8.913 (S_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: 66 Temperature: 0.900000 Total energy: -615.345505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.345505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.418632 (E_RNA) where: Base-Base interactions energy: -449.510 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.001 local terms energy: -165.907991 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -51.439 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: 66 Temperature: 0.950000 Total energy: -607.322300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.322300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.472999 (E_RNA) where: Base-Base interactions energy: -442.843 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.279 local terms energy: -164.350996 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -50.284 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -598.960216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406016 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.077 local terms energy: -167.006852 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -601.551575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.052616 (E_RNA) where: Base-Base interactions energy: -443.467 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.000 local terms energy: -158.585019 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -556.826096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025537 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.779 local terms energy: -140.485764 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -524.041854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.041854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778544 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.006 local terms energy: -140.353736 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -530.895091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.895091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.468323 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.138 local terms energy: -141.977863 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -473.267208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.267208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.757231 (E_RNA) where: Base-Base interactions energy: -363.728 where: short stacking energy: -140.209 Base-Backbone interact. energy: -0.131 local terms energy: -117.898410 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -474.218607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.218607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.044687 (E_RNA) where: Base-Base interactions energy: -361.384 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.428 local terms energy: -116.231915 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -419.669407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.669407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.244163 (E_RNA) where: Base-Base interactions energy: -317.226 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.505 local terms energy: -112.512560 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -610.558601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.558601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.621694 (E_RNA) where: Base-Base interactions energy: -449.038 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.000 local terms energy: -161.583969 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -597.976738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.976738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296872 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -173.115 Base-Backbone interact. energy: -0.007 local terms energy: -154.953108 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -593.282203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.806864 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.158 local terms energy: -160.447713 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -601.085476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.192249 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.001 local terms energy: -171.579286 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -558.109750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.109750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.420042 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.437 local terms energy: -143.446259 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -43.038 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: 67 Temperature: 1.150000 Total energy: -528.075847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.075847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.491749 (E_RNA) where: Base-Base interactions energy: -386.158 where: short stacking energy: -144.445 Base-Backbone interact. energy: 2.254 local terms energy: -144.588219 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -528.027769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.027769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943351 (E_RNA) where: Base-Base interactions energy: -394.806 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.001 local terms energy: -143.136384 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -488.691391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.691391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.533523 (E_RNA) where: Base-Base interactions energy: -363.353 where: short stacking energy: -138.051 Base-Backbone interact. energy: -1.433 local terms energy: -130.747172 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 6.842 (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: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -467.971241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.971241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.856660 (E_RNA) where: Base-Base interactions energy: -346.776 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.129 local terms energy: -129.951296 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 8.885 (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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -414.173569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.173569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.239650 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.843 local terms energy: -116.279648 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -9.413 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 14.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -601.574525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.626739 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.003 local terms energy: -163.829621 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -598.484651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.747762 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.156 local terms energy: -160.235160 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -46.261 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -597.360123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550334 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.001 local terms energy: -151.913392 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -596.392000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.550503 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.001 local terms energy: -159.032032 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -559.491141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.491141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916600 (E_RNA) where: Base-Base interactions energy: -421.559 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.227 local terms energy: -138.130445 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -42.734 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -524.960364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.960364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.590389 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -139.988 Base-Backbone interact. energy: 0.211 local terms energy: -149.690419 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -540.671697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.671697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206824 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.002 local terms energy: -145.995118 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 11.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -479.881457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.881457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.855039 (E_RNA) where: Base-Base interactions energy: -351.200 where: short stacking energy: -139.020 Base-Backbone interact. energy: -0.879 local terms energy: -135.776318 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -421.955095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.955095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.787858 (E_RNA) where: Base-Base interactions energy: -315.205 where: short stacking energy: -120.594 Base-Backbone interact. energy: -1.230 local terms energy: -116.352983 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -465.675586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.675586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.957109 (E_RNA) where: Base-Base interactions energy: -345.204 where: short stacking energy: -125.828 Base-Backbone interact. energy: -0.826 local terms energy: -124.927181 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -609.681363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.681363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.737507 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.001 local terms energy: -167.689590 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -606.694513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.783781 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.001 local terms energy: -169.271892 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -597.650705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.900595 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.000 local terms energy: -169.731903 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -51.747 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -561.189491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.189491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.343882 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -156.439 Base-Backbone interact. energy: -1.175 local terms energy: -151.548210 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -44.401 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: 69 Temperature: 1.100000 Total energy: -577.842476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.842476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.053186 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.526 local terms energy: -149.063527 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -537.927851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.927851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.254352 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.003 local terms energy: -150.806513 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 10.327 (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: 69 Temperature: 1.200000 Total energy: -519.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545210 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -144.423 Base-Backbone interact. energy: 2.392 local terms energy: -137.710059 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -40.578 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -471.015824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.015824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.598291 (E_RNA) where: Base-Base interactions energy: -344.564 where: short stacking energy: -128.340 Base-Backbone interact. energy: -0.274 local terms energy: -136.760983 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 10.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -414.743798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.743798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.854802 (E_RNA) where: Base-Base interactions energy: -314.446 where: short stacking energy: -123.383 Base-Backbone interact. energy: 6.653 local terms energy: -121.061987 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 14.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -461.840480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.840480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.281188 (E_RNA) where: Base-Base interactions energy: -343.456 where: short stacking energy: -129.106 Base-Backbone interact. energy: -0.934 local terms energy: -122.890969 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -614.916229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.916229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.146104 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.238 local terms energy: -170.314755 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -607.510449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656724 (E_RNA) where: Base-Base interactions energy: -444.153 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.003 local terms energy: -163.500619 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -596.310524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674518 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.003 local terms energy: -163.610140 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -564.376900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.376900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.815290 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.648 local terms energy: -146.180221 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -580.279026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.279026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158699 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.002 local terms energy: -160.167720 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -519.303101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.303101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.290336 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.005 local terms energy: -138.557634 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -515.059914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.059914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.822529 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -138.756 Base-Backbone interact. energy: 1.686 local terms energy: -141.639941 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -474.027163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.027163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.712078 (E_RNA) where: Base-Base interactions energy: -355.984 where: short stacking energy: -130.410 Base-Backbone interact. energy: -0.265 local terms energy: -120.463098 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -462.104258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.104258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.540246 (E_RNA) where: Base-Base interactions energy: -358.121 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.309 local terms energy: -114.110252 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 10.436 (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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -404.399500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.399500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.476617 (E_RNA) where: Base-Base interactions energy: -303.404 where: short stacking energy: -123.089 Base-Backbone interact. energy: 2.251 local terms energy: -116.323544 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 13.077 (S_DIST_RNA) chem. 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: -610.136003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.136003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.342002 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.165 local terms energy: -167.132119 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -49.425 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -604.353299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.353299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.593483 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.001 local terms energy: -163.767893 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -51.143 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: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -590.567447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971509 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.004 local terms energy: -153.409082 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -50.698 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: 71 Temperature: 1.050000 Total energy: -585.819582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.225346 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -150.291751 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -567.893706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012851 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.287 local terms energy: -156.654732 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -45.371 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -526.112736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.112736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.077409 (E_RNA) where: Base-Base interactions energy: -382.085 where: short stacking energy: -148.025 Base-Backbone interact. energy: 0.951 local terms energy: -146.943214 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 1.965 (S_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: 71 Temperature: 1.200000 Total energy: -515.987891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.987891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.191649 (E_RNA) where: Base-Base interactions energy: -382.986 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.008 local terms energy: -142.772966 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -469.566694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.566694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.267647 (E_RNA) where: Base-Base interactions energy: -346.250 where: short stacking energy: -134.733 Base-Backbone interact. energy: 1.747 local terms energy: -136.764491 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 11.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -453.463893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.463893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.869310 (E_RNA) where: Base-Base interactions energy: -345.260 where: short stacking energy: -129.525 Base-Backbone interact. energy: -0.670 local terms energy: -115.939365 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -493.081449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.081449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.765330 (E_RNA) where: Base-Base interactions energy: -359.841 where: short stacking energy: -137.641 Base-Backbone interact. energy: 1.220 local terms energy: -136.144738 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -41.768 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -622.881250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.881250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.088792 (E_RNA) where: Base-Base interactions energy: -453.730 where: short stacking energy: -177.889 Base-Backbone interact. energy: -0.000 local terms energy: -169.358497 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -607.237551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.237551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573674 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.001 local terms energy: -168.737064 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -52.206 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: 72 Temperature: 1.000000 Total energy: -598.106335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.523154 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.041 local terms energy: -165.125446 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.921 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: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -586.543757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.047631 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.001 local terms energy: -158.130053 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -567.148170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.148170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.352107 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.683 local terms energy: -142.732756 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -539.113013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.210999 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -150.878 Base-Backbone interact. energy: 0.613 local terms energy: -135.422696 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -516.445136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.445136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.025525 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.146 local terms energy: -127.729454 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -450.743629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.743629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.342394 (E_RNA) where: Base-Base interactions energy: -331.735 where: short stacking energy: -128.550 Base-Backbone interact. energy: -0.285 local terms energy: -127.322696 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 8.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -524.705769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.210480 (E_RNA) where: Base-Base interactions energy: -385.523 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.741 local terms energy: -138.946863 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -42.071 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -446.588600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.588600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.466780 (E_RNA) where: Base-Base interactions energy: -335.630 where: short stacking energy: -128.240 Base-Backbone interact. energy: -0.175 local terms energy: -125.880504 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 14.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -608.953008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.953008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.284136 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.000 local terms energy: -172.823930 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -601.607840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760291 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.000 local terms energy: -161.249563 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -594.186816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576124 (E_RNA) where: Base-Base interactions energy: -437.144 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.008 local terms energy: -157.423956 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -586.233926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506070 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.000 local terms energy: -152.457980 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.743 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: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -559.371891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815479 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -155.775 Base-Backbone interact. energy: 0.187 local terms energy: -153.821464 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -540.304941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.304941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.500290 (E_RNA) where: Base-Base interactions energy: -401.040 where: short stacking energy: -147.512 Base-Backbone interact. energy: 0.646 local terms energy: -140.106324 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -516.807332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.807332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600643 (E_RNA) where: Base-Base interactions energy: -394.058 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.151 local terms energy: -135.392366 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -512.746694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.746694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.109600 (E_RNA) where: Base-Base interactions energy: -381.387 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.995 local terms energy: -130.727949 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -448.470067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.108686 (E_RNA) where: Base-Base interactions energy: -339.519 where: short stacking energy: -129.636 Base-Backbone interact. energy: -0.006 local terms energy: -117.582875 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -444.371739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.371739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.429515 (E_RNA) where: Base-Base interactions energy: -342.443 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.448 local terms energy: -115.538559 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 14.058 (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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -608.612718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.612718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.895783 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -172.868 Base-Backbone interact. energy: -0.003 local terms energy: -168.509735 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -608.510493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.510493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.631106 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.002 local terms energy: -163.421615 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -613.214042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.214042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.515601 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.001 local terms energy: -164.611113 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -591.902182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.143071 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.282 local terms energy: -154.929868 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -537.212975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.212975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.018121 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.545 local terms energy: -134.823706 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -563.067775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.067775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308225 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.635 local terms energy: -150.726856 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -536.241169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.241169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.620651 (E_RNA) where: Base-Base interactions energy: -401.428 where: short stacking energy: -148.742 Base-Backbone interact. energy: 0.502 local terms energy: -135.694499 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -43.770 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -514.878165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.878165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.785755 (E_RNA) where: Base-Base interactions energy: -389.258 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.079 local terms energy: -137.124822 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 10.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -456.283477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.283477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.857900 (E_RNA) where: Base-Base interactions energy: -328.396 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.372 local terms energy: -132.089878 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 4.574 (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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -451.321449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.321449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.952505 (E_RNA) where: Base-Base interactions energy: -341.692 where: short stacking energy: -132.347 Base-Backbone interact. energy: 0.854 local terms energy: -123.114381 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 12.631 (S_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: 75 Temperature: 0.900000 Total energy: -607.093931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.093931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.358706 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.157 local terms energy: -164.334981 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -608.740636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.740636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.849749 (E_RNA) where: Base-Base interactions energy: -444.595 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.000 local terms energy: -164.254568 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -599.902097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.137520 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.001 local terms energy: -159.784328 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -601.323838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.323838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.389815 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.002 local terms energy: -163.739133 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -52.382 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: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -534.045191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.045191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.605618 (E_RNA) where: Base-Base interactions energy: -390.782 where: short stacking energy: -139.609 Base-Backbone interact. energy: 0.741 local terms energy: -144.564578 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -42.788 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -551.855570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.374145 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.336 local terms energy: -146.743594 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -522.680518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.680518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.527109 (E_RNA) where: Base-Base interactions energy: -390.919 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.348 local terms energy: -132.260458 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -486.369520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.369520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.204559 (E_RNA) where: Base-Base interactions energy: -376.442 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.297 local terms energy: -121.090076 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -439.941852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.941852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.178456 (E_RNA) where: Base-Base interactions energy: -323.404 where: short stacking energy: -125.112 Base-Backbone interact. energy: 0.599 local terms energy: -128.373487 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 11.237 (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: 75 Temperature: 1.350000 Total energy: -422.273448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.273448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.299918 (E_RNA) where: Base-Base interactions energy: -313.088 where: short stacking energy: -116.453 Base-Backbone interact. energy: 1.570 local terms energy: -120.781501 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 10.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -612.860603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.860603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.048202 (E_RNA) where: Base-Base interactions energy: -452.595 where: short stacking energy: -174.680 Base-Backbone interact. energy: -0.001 local terms energy: -160.452011 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -598.209140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597560 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -170.842 Base-Backbone interact. energy: -0.000 local terms energy: -161.148556 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -598.263316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.495484 (E_RNA) where: Base-Base interactions energy: -439.910 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.001 local terms energy: -158.585059 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -595.787897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048603 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.002 local terms energy: -160.250155 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -556.626887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.626887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081172 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -153.805 Base-Backbone interact. energy: 0.863 local terms energy: -142.845196 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -519.143166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.143166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.585003 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.303 local terms energy: -131.655522 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -543.320748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.320748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547155 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -155.263 Base-Backbone interact. energy: 0.090 local terms energy: -133.648835 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -10.354 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -496.387969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.387969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.035276 (E_RNA) where: Base-Base interactions energy: -369.263 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.010 local terms energy: -138.762490 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 11.647 (S_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: 76 Temperature: 1.300000 Total energy: -456.013100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.013100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.270917 (E_RNA) where: Base-Base interactions energy: -337.580 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.518 local terms energy: -124.173231 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 6.258 (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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -433.023623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.023623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.928953 (E_RNA) where: Base-Base interactions energy: -321.502 where: short stacking energy: -115.126 Base-Backbone interact. energy: -0.143 local terms energy: -121.283734 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -608.312949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.487182 (E_RNA) where: Base-Base interactions energy: -446.835 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.007 local terms energy: -161.645189 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -52.362 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -608.420649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.420649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.555684 (E_RNA) where: Base-Base interactions energy: -440.739 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.086 local terms energy: -167.731218 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -599.004522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.004522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207192 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.001 local terms energy: -162.382058 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.084 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -599.841732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.930381 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.003 local terms energy: -163.600334 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.772 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -554.129664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.129664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429267 (E_RNA) where: Base-Base interactions energy: -414.629 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.270 local terms energy: -139.530309 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -45.722 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: 77 Temperature: 1.150000 Total energy: -550.308857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.308857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.548149 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.552 local terms energy: -139.569807 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -550.771068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.771068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955604 (E_RNA) where: Base-Base interactions energy: -401.792 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.080 local terms energy: -149.083673 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -40.065 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -459.435460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.435460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.179277 (E_RNA) where: Base-Base interactions energy: -341.176 where: short stacking energy: -137.781 Base-Backbone interact. energy: 0.018 local terms energy: -128.021457 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 9.744 (S_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: 77 Temperature: 1.300000 Total energy: -484.372104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.372104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.613573 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.001 local terms energy: -119.594026 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 12.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -417.098768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.098768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.815691 (E_RNA) where: Base-Base interactions energy: -309.084 where: short stacking energy: -120.354 Base-Backbone interact. energy: -0.558 local terms energy: -118.173896 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -615.085219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.085219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.355048 (E_RNA) where: Base-Base interactions energy: -448.046 where: short stacking energy: -176.863 Base-Backbone interact. energy: -0.588 local terms energy: -166.721546 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -50.724 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -593.439654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581063 (E_RNA) where: Base-Base interactions energy: -438.111 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.042 local terms energy: -155.428792 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -614.029880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.029880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.236918 (E_RNA) where: Base-Base interactions energy: -445.074 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.003 local terms energy: -169.160238 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.438 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: 78 Temperature: 1.050000 Total energy: -582.212872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367725 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.000 local terms energy: -146.894643 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.655 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: 78 Temperature: 1.100000 Total energy: -545.177532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.198024 (E_RNA) where: Base-Base interactions energy: -412.111 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.391 local terms energy: -132.695751 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -42.755 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: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -558.009038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.009038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061881 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.122 local terms energy: -145.184863 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -521.189954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.189954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.080709 (E_RNA) where: Base-Base interactions energy: -391.579 where: short stacking energy: -142.399 Base-Backbone interact. energy: 0.163 local terms energy: -130.664937 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -39.915 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -452.093551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.093551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.887208 (E_RNA) where: Base-Base interactions energy: -340.372 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.073 local terms energy: -120.442263 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -497.622212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.622212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.439654 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -151.182 Base-Backbone interact. energy: -0.029 local terms energy: -133.124625 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -426.669064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.669064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.154369 (E_RNA) where: Base-Base interactions energy: -308.180 where: short stacking energy: -117.841 Base-Backbone interact. energy: -1.152 local terms energy: -129.822721 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -35.131 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -613.650085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.650085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.790367 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.001 local terms energy: -175.380094 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -604.186334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.186334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242016 (E_RNA) where: Base-Base interactions energy: -444.068 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.002 local terms energy: -160.172109 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.363 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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -583.214423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699178 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.002 local terms energy: -148.978531 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -588.078438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395174 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.002 local terms energy: -151.177334 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -551.015445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.015445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.241623 (E_RNA) where: Base-Base interactions energy: -412.464 where: short stacking energy: -153.189 Base-Backbone interact. energy: 3.024 local terms energy: -141.802264 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -40.767 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: 79 Temperature: 1.150000 Total energy: -565.020261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.020261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.122302 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.042 local terms energy: -153.383784 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -522.711230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.711230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.074635 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -146.467 Base-Backbone interact. energy: 5.615 local terms energy: -138.773645 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -41.795 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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -492.862484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.862484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.191831 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.356 local terms energy: -128.000410 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -438.407679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.407679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.544201 (E_RNA) where: Base-Base interactions energy: -324.121 where: short stacking energy: -125.157 Base-Backbone interact. energy: 0.555 local terms energy: -123.986992 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -448.533830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.533830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.815141 (E_RNA) where: Base-Base interactions energy: -336.051 where: short stacking energy: -132.899 Base-Backbone interact. energy: -0.483 local terms energy: -122.281249 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -609.235558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.590345 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.001 local terms energy: -171.088802 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -604.391790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.391790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.632244 (E_RNA) where: Base-Base interactions energy: -442.462 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.000 local terms energy: -162.169319 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -597.073027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638097 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.005 local terms energy: -156.586644 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -585.896043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.896043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.356598 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.004 local terms energy: -156.877737 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -572.027505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470029 (E_RNA) where: Base-Base interactions energy: -418.013 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.075 local terms energy: -154.381799 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.600 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -546.433063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.433063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.044558 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.247 local terms energy: -141.054630 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -516.407723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.407723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.138501 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -135.280 Base-Backbone interact. energy: 1.725 local terms energy: -138.177554 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -39.266 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -495.483843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.483843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.721208 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.103 local terms energy: -145.543392 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -433.382430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.382430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.327749 (E_RNA) where: Base-Base interactions energy: -339.809 where: short stacking energy: -131.080 Base-Backbone interact. energy: -1.414 local terms energy: -101.104708 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -440.459814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.459814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.851644 (E_RNA) where: Base-Base interactions energy: -316.535 where: short stacking energy: -126.115 Base-Backbone interact. energy: 0.008 local terms energy: -132.324613 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -612.000768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.000768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.144065 (E_RNA) where: Base-Base interactions energy: -451.623 where: short stacking energy: -175.624 Base-Backbone interact. energy: -0.000 local terms energy: -160.520328 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -52.021 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: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -605.588356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.588356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.024575 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.003 local terms energy: -165.060636 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -604.956651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.956651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.182119 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.124 local terms energy: -169.452647 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -583.663243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.002010 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.039 local terms energy: -159.236871 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -590.728726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.129651 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.001 local terms energy: -165.853790 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -51.421 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -527.431007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.431007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.756038 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.483 local terms energy: -125.683252 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -41.861 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -551.737600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.737600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.018542 (E_RNA) where: Base-Base interactions energy: -400.880 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.027 local terms energy: -151.111931 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -44.555 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -510.329286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.329286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.996908 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -147.038 Base-Backbone interact. energy: -0.018 local terms energy: -138.084035 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 9.668 (S_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: 81 Temperature: 1.300000 Total energy: -433.333883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.333883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.924711 (E_RNA) where: Base-Base interactions energy: -319.028 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.659 local terms energy: -119.237461 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -429.946481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.946481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.132281 (E_RNA) where: Base-Base interactions energy: -319.866 where: short stacking energy: -125.444 Base-Backbone interact. energy: -0.726 local terms energy: -120.539713 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 11.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -609.014190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.014190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341397 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.122 local terms energy: -162.948416 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -601.599079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.599079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.814763 (E_RNA) where: Base-Base interactions energy: -442.221 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.002 local terms energy: -159.592199 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -600.195707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.195707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751724 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.290 local terms energy: -162.239082 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -575.832822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164098 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.018 local terms energy: -155.924215 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -585.362493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.728136 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.041 local terms energy: -159.468002 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -535.046270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.046270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821883 (E_RNA) where: Base-Base interactions energy: -383.914 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.178 local terms energy: -151.730390 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -546.878995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.878995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.072368 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.265 local terms energy: -131.183628 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -511.018832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.018832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943188 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -154.095 Base-Backbone interact. energy: 0.411 local terms energy: -137.929867 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 10.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -433.156261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.156261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.719161 (E_RNA) where: Base-Base interactions energy: -327.435 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.689 local terms energy: -117.595220 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -433.314073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.314073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.646318 (E_RNA) where: Base-Base interactions energy: -331.129 where: short stacking energy: -130.619 Base-Backbone interact. energy: -0.142 local terms energy: -109.375858 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 7.332 (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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -606.423792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.423792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969330 (E_RNA) where: Base-Base interactions energy: -444.374 where: short stacking energy: -177.378 Base-Backbone interact. energy: -0.001 local terms energy: -162.594512 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -49.749 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: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -606.225585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.225585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.555815 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -172.779 Base-Backbone interact. energy: -0.000 local terms energy: -160.823910 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -607.952625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.952625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.395100 (E_RNA) where: Base-Base interactions energy: -442.390 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.002 local terms energy: -166.002622 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -583.436594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879406 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.579 local terms energy: -154.602841 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -584.398609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970046 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.131 local terms energy: -157.943833 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -556.179813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.179813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.440270 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.093 local terms energy: -144.158640 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -522.524445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.167935 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -139.914 Base-Backbone interact. energy: 0.137 local terms energy: -132.817496 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -521.486080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.486080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.489638 (E_RNA) where: Base-Base interactions energy: -384.455 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.310 local terms energy: -147.724937 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 11.004 (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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -448.052948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.052948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.619800 (E_RNA) where: Base-Base interactions energy: -326.501 where: short stacking energy: -122.242 Base-Backbone interact. energy: -1.874 local terms energy: -129.244249 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -429.737912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.737912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.141054 (E_RNA) where: Base-Base interactions energy: -322.310 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.143 local terms energy: -112.688635 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -7.252 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -604.646046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.646046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960406 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -174.801 Base-Backbone interact. energy: -0.002 local terms energy: -159.124629 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -50.447 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -604.813741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.813741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024132 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.173 local terms energy: -164.316756 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -596.310724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.523804 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.002 local terms energy: -155.629464 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.774 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -584.234571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.234571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.324873 (E_RNA) where: Base-Base interactions energy: -432.514 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.006 local terms energy: -151.805039 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -580.663458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.663458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725004 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.030 local terms energy: -151.041433 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -543.254439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.369668 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.284 local terms energy: -136.217546 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -518.690040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.690040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.468085 (E_RNA) where: Base-Base interactions energy: -387.399 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.009 local terms energy: -142.278446 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 10.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -519.469245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.469245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.821203 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -151.970 Base-Backbone interact. energy: -0.063 local terms energy: -125.229959 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -432.468335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.468335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.374613 (E_RNA) where: Base-Base interactions energy: -318.112 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.853 local terms energy: -122.409681 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -438.851566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.851566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.609645 (E_RNA) where: Base-Base interactions energy: -321.152 where: short stacking energy: -121.586 Base-Backbone interact. energy: -0.910 local terms energy: -125.547511 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -610.954315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049839 (E_RNA) where: Base-Base interactions energy: -448.281 where: short stacking energy: -173.986 Base-Backbone interact. energy: -0.001 local terms energy: -162.768607 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -603.738184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.738184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.828311 (E_RNA) where: Base-Base interactions energy: -448.478 where: short stacking energy: -176.448 Base-Backbone interact. energy: -0.001 local terms energy: -155.348889 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -600.072946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.072946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613361 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.002 local terms energy: -160.144388 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -588.140973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.624485 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -161.554 Base-Backbone interact. energy: 0.023 local terms energy: -158.836871 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -580.748709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844899 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.003 local terms energy: -150.534042 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -536.614005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.614005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294862 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.123 local terms energy: -145.585363 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -539.557686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.607387 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -142.052 Base-Backbone interact. energy: -0.118 local terms energy: -132.916813 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -44.919 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -528.663299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.663299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.761647 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.829 local terms energy: -136.305346 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -418.287699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.287699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.383231 (E_RNA) where: Base-Base interactions energy: -308.602 where: short stacking energy: -116.599 Base-Backbone interact. energy: 0.864 local terms energy: -122.645441 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 12.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -440.994025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.994025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.315508 (E_RNA) where: Base-Base interactions energy: -338.542 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.521 local terms energy: -110.253387 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 8.321 (S_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: 86 Temperature: 0.900000 Total energy: -604.116863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.116863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244356 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.001 local terms energy: -166.030626 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -48.168 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -597.883330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.056178 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.287 local terms energy: -163.748209 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -587.651411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.651411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790598 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.212 local terms energy: -154.785598 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -595.275334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.382778 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.002 local terms energy: -155.731801 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -587.088690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.438209 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.008 local terms energy: -167.744806 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -48.176 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -539.139084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.803182 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.005 local terms energy: -163.531273 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 9.664 (S_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: -549.845639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209272 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.437 local terms energy: -142.448312 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -47.113 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: 86 Temperature: 1.250000 Total energy: -504.691142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.691142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.267645 (E_RNA) where: Base-Base interactions energy: -372.561 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.254 local terms energy: -132.452798 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -442.154249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.154249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.448338 (E_RNA) where: Base-Base interactions energy: -330.505 where: short stacking energy: -124.423 Base-Backbone interact. energy: 0.084 local terms energy: -123.027603 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 11.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -410.757594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.757594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.851632 (E_RNA) where: Base-Base interactions energy: -302.003 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.268 local terms energy: -125.580835 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 17.094 (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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -610.753054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.753054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991383 (E_RNA) where: Base-Base interactions energy: -445.656 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.156 local terms energy: -165.179748 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.333 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -600.284366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462780 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.006 local terms energy: -162.942565 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.242 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: 87 Temperature: 1.000000 Total energy: -594.882212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.882212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.169612 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.001 local terms energy: -157.070920 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -51.144 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: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -585.814228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917690 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.001 local terms energy: -143.283891 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -589.045350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.045350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864840 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.001 local terms energy: -156.624680 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -549.101061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.863998 (E_RNA) where: Base-Base interactions energy: -403.370 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.134 local terms energy: -146.360141 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -518.997646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.997646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.332390 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -145.718 Base-Backbone interact. energy: -0.001 local terms energy: -142.601190 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -513.637575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.602251 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -146.525 Base-Backbone interact. energy: -0.601 local terms energy: -140.380330 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 5.965 (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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -446.192889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.192889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.974702 (E_RNA) where: Base-Base interactions energy: -334.627 where: short stacking energy: -126.627 Base-Backbone interact. energy: -0.477 local terms energy: -117.871487 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -431.339360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.339360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.380777 (E_RNA) where: Base-Base interactions energy: -317.058 where: short stacking energy: -113.317 Base-Backbone interact. energy: -1.108 local terms energy: -123.214871 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -614.113544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.113544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.341411 (E_RNA) where: Base-Base interactions energy: -444.521 where: short stacking energy: -176.971 Base-Backbone interact. energy: -0.000 local terms energy: -169.820234 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -593.375681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782987 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.001 local terms energy: -157.127997 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.905 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -591.091661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.091661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.392173 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.047 local terms energy: -157.216856 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.325 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -592.458595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586624 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.075 local terms energy: -161.744991 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -585.140492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.140492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451370 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.001 local terms energy: -155.051723 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -551.630432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.630432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774668 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.251 local terms energy: -143.571359 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -42.749 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -526.377120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.377120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.545031 (E_RNA) where: Base-Base interactions energy: -395.996 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.388 local terms energy: -130.161138 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -38.308 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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -517.293848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.293848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.425276 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.002 local terms energy: -138.440327 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -447.171794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.171794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.355597 (E_RNA) where: Base-Base interactions energy: -320.628 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.601 local terms energy: -134.127246 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -543.385880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.385880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.215380 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.020 local terms energy: -142.959510 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -613.482520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.482520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.760344 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.003 local terms energy: -171.235879 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -51.683 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -600.077426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.077426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358227 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.239 local terms energy: -158.395381 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -591.968769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.417979 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.006 local terms energy: -162.912370 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -596.675954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000193 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.001 local terms energy: -161.574664 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -581.878199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.878199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.098252 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.042 local terms energy: -146.421864 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.117 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -551.355454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.355454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637485 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.064 local terms energy: -139.806010 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -539.774280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.774280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.324730 (E_RNA) where: Base-Base interactions energy: -406.045 where: short stacking energy: -156.870 Base-Backbone interact. energy: 2.137 local terms energy: -136.416076 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -508.647931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.647931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901718 (E_RNA) where: Base-Base interactions energy: -383.199 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.010 local terms energy: -132.713499 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -441.503770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.503770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.705313 (E_RNA) where: Base-Base interactions energy: -328.342 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.488 local terms energy: -125.875208 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 13.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -543.950289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.090967 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.040 local terms energy: -134.587817 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -47.472 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -603.413443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.618823 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.001 local terms energy: -167.900479 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -607.770470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.770470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.874010 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -175.229 Base-Backbone interact. energy: -0.001 local terms energy: -167.701714 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.916 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -596.905793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.107214 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.001 local terms energy: -156.612896 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -598.997815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.140249 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.001 local terms energy: -156.526882 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -588.625094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.864345 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.157 local terms energy: -158.936655 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -543.611396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.611396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.330653 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.379 local terms energy: -132.959677 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -42.148 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: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -527.302746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.302746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.039886 (E_RNA) where: Base-Base interactions energy: -395.635 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.013 local terms energy: -140.392205 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 8.737 (S_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: 90 Temperature: 1.250000 Total energy: -533.925568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.925568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.323314 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -148.326 Base-Backbone interact. energy: 3.931 local terms energy: -148.043211 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -549.970733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.970733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.460216 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.006 local terms energy: -144.778975 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -446.426396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.426396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.990053 (E_RNA) where: Base-Base interactions energy: -332.359 where: short stacking energy: -117.923 Base-Backbone interact. energy: -0.132 local terms energy: -123.498512 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -609.675039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.675039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.927454 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.000 local terms energy: -165.668662 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -602.979771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.979771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.057482 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.280 local terms energy: -167.160747 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -598.439418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.439418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.513173 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.000 local terms energy: -161.054000 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -592.720125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980704 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.008 local terms energy: -159.035068 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -588.207677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778699 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.000 local terms energy: -152.231142 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -550.049535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.049535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.595417 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.005 local terms energy: -152.233046 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -45.084 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: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -517.094947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.094947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883144 (E_RNA) where: Base-Base interactions energy: -381.019 where: short stacking energy: -155.383 Base-Backbone interact. energy: 0.735 local terms energy: -143.598805 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 6.788 (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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -548.840613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.840613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100150 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.186 local terms energy: -134.511673 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -46.639 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -508.994957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.994957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.805830 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -147.739 Base-Backbone interact. energy: 4.841 local terms energy: -135.489367 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -439.701478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.762488 (E_RNA) where: Base-Base interactions energy: -327.949 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.906 local terms energy: -121.907742 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 11.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -594.606677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.714035 (E_RNA) where: Base-Base interactions energy: -439.303 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.001 local terms energy: -155.410083 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -51.117 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -608.741244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.741244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.857669 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.003 local terms energy: -167.002532 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.363 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: 92 Temperature: 1.000000 Total energy: -588.151503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.151503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368219 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.026 local terms energy: -157.427246 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -48.618 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -583.664418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821092 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.001 local terms energy: -159.341332 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -48.820 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -588.601306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.601306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.660270 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.001 local terms energy: -148.894587 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -547.110598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.110598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.575967 (E_RNA) where: Base-Base interactions energy: -401.127 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.068 local terms energy: -146.380502 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -578.142859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450628 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.041 local terms energy: -151.761591 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -50.450 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -516.186163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.186163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.058909 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.033 local terms energy: -137.656559 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 7.873 (S_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: 92 Temperature: 1.300000 Total energy: -504.364422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.364422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.203175 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -146.106 Base-Backbone interact. energy: -1.585 local terms energy: -108.796393 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -439.439588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.439588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.728799 (E_RNA) where: Base-Base interactions energy: -331.850 where: short stacking energy: -124.170 Base-Backbone interact. energy: 1.657 local terms energy: -124.535248 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 15.289 (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: 93 Temperature: 0.900000 Total energy: -611.017199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.113342 (E_RNA) where: Base-Base interactions energy: -455.664 where: short stacking energy: -177.430 Base-Backbone interact. energy: -0.042 local terms energy: -155.407405 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -598.809506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044077 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.001 local terms energy: -160.494420 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -606.069555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383934 (E_RNA) where: Base-Base interactions energy: -441.573 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.001 local terms energy: -164.810346 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -589.843226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068647 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.001 local terms energy: -157.777869 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -50.951 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: 93 Temperature: 1.100000 Total energy: -580.447232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.447232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.626273 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.004 local terms energy: -156.739883 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.968 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: 93 Temperature: 1.150000 Total energy: -572.559681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.559681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.656618 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.018 local terms energy: -151.549345 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -542.653162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.935261 (E_RNA) where: Base-Base interactions energy: -396.227 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.153 local terms energy: -146.554748 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -533.911642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.911642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.781319 (E_RNA) where: Base-Base interactions energy: -400.041 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.005 local terms energy: -140.735409 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -493.015222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.015222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.682133 (E_RNA) where: Base-Base interactions energy: -378.986 where: short stacking energy: -136.051 Base-Backbone interact. energy: 6.344 local terms energy: -122.040080 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -35.450 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -434.246798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.246798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.565872 (E_RNA) where: Base-Base interactions energy: -320.974 where: short stacking energy: -120.537 Base-Backbone interact. energy: 0.929 local terms energy: -123.572956 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -603.646607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.646607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736635 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.009 local terms energy: -167.240057 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -597.952332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.976419 (E_RNA) where: Base-Base interactions energy: -448.352 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.005 local terms energy: -149.619753 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -598.252434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.252434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.269283 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.002 local terms energy: -162.102922 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -586.407720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.407720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658515 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.156 local terms energy: -155.705072 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -51.262 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -574.455957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.455957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857814 (E_RNA) where: Base-Base interactions energy: -416.927 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.063 local terms energy: -157.867825 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -578.311227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.311227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383661 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.001 local terms energy: -148.214598 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -521.062392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.062392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.253763 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.165 local terms energy: -132.531022 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -541.373466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.373466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.674716 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.065 local terms energy: -139.749761 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -507.186841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.186841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.661520 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.198 local terms energy: -122.639535 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -425.142153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.142153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.724063 (E_RNA) where: Base-Base interactions energy: -322.274 where: short stacking energy: -116.401 Base-Backbone interact. energy: 0.430 local terms energy: -113.389439 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -604.400056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531832 (E_RNA) where: Base-Base interactions energy: -442.450 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.001 local terms energy: -162.080781 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -600.797857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.797857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.936876 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.127 local terms energy: -163.109958 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -591.846359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.981390 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.124 local terms energy: -152.914955 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.192 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: 95 Temperature: 1.050000 Total energy: -595.729929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304878 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.001 local terms energy: -163.323856 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -575.163739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.163739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.313197 (E_RNA) where: Base-Base interactions energy: -430.239 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.004 local terms energy: -145.069617 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -556.685103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.685103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044276 (E_RNA) where: Base-Base interactions energy: -408.617 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.052 local terms energy: -148.375709 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -44.839 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -522.843806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.843806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627348 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.044 local terms energy: -144.417534 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -510.920363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.920363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.257513 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.598 local terms energy: -126.676137 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -546.695709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.695709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.075265 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.638 local terms energy: -146.786753 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -445.743939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.743939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.313716 (E_RNA) where: Base-Base interactions energy: -353.757 where: short stacking energy: -127.728 Base-Backbone interact. energy: 0.761 local terms energy: -101.317067 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 8.570 (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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -603.057872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.057872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194688 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.593622 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -599.776953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.776953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.910159 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.002 local terms energy: -162.492473 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.460 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -596.530210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630021 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.122 local terms energy: -157.337689 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.918 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.889647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.096114 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.385 local terms energy: -164.789054 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -576.802888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.802888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029604 (E_RNA) where: Base-Base interactions energy: -428.324 where: short stacking energy: -163.100 Base-Backbone interact. energy: 3.419 local terms energy: -152.124253 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -582.724980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.724980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.966620 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.002 local terms energy: -147.574294 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -511.196520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.196520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.661208 (E_RNA) where: Base-Base interactions energy: -387.474 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.505 local terms energy: -124.682216 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -39.707 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -506.260978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.260978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.248630 (E_RNA) where: Base-Base interactions energy: -372.667 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.000 local terms energy: -142.580922 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 8.988 (S_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: 96 Temperature: 1.300000 Total energy: -542.195244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.195244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.545403 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.366 local terms energy: -141.244093 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -44.656 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -432.259217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.259217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.198558 (E_RNA) where: Base-Base interactions energy: -327.007 where: short stacking energy: -117.511 Base-Backbone interact. energy: -2.355 local terms energy: -112.780693 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -612.090919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.090919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.143269 (E_RNA) where: Base-Base interactions energy: -442.907 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.001 local terms energy: -169.235606 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -603.237912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.237912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.380948 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.000 local terms energy: -169.970610 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -589.521207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001664 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.041 local terms energy: -156.133277 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -48.472 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: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -588.619130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.619130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714607 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.000 local terms energy: -154.994231 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -583.716512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.716512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091490 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.000 local terms energy: -146.777846 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -566.374262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.374262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.558591 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.128 local terms energy: -147.296239 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.289 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -523.596933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.596933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.651479 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.424 local terms energy: -129.918898 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -549.043049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.043049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.475084 (E_RNA) where: Base-Base interactions energy: -397.843 where: short stacking energy: -143.359 Base-Backbone interact. energy: -0.293 local terms energy: -151.338736 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -44.052 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -514.634836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.634836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.702563 (E_RNA) where: Base-Base interactions energy: -383.821 where: short stacking energy: -145.568 Base-Backbone interact. energy: -0.001 local terms energy: -139.880523 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -457.972853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.972853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.081480 (E_RNA) where: Base-Base interactions energy: -317.166 where: short stacking energy: -125.165 Base-Backbone interact. energy: -1.626 local terms energy: -144.290426 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -607.199791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.199791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446194 (E_RNA) where: Base-Base interactions energy: -440.917 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.001 local terms energy: -166.527896 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -602.713708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.713708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907145 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.002 local terms energy: -160.017120 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -588.800448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.800448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922252 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.002 local terms energy: -152.805348 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -606.535783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.535783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.866805 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.002 local terms energy: -168.692264 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -586.919527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.919527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293621 (E_RNA) where: Base-Base interactions energy: -428.772 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -158.519946 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -570.027271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.027271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.248705 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.002 local terms energy: -143.564354 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -549.079711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.079711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.675276 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.342 local terms energy: -143.683911 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -45.162 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -518.931820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.931820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981550 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -144.116 Base-Backbone interact. energy: 3.727 local terms energy: -135.631575 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 1.050 (S_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: -511.024543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.713260 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.003 local terms energy: -136.265567 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 11.689 (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: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -443.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.869467 (E_RNA) where: Base-Base interactions energy: -319.792 where: short stacking energy: -117.760 Base-Backbone interact. energy: -1.871 local terms energy: -129.342680 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -605.368233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.368233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505788 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.001 local terms energy: -162.574017 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.855 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -594.403946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.403946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550914 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.122 local terms energy: -162.656595 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -603.064455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600691 (E_RNA) where: Base-Base interactions energy: -447.637 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.001 local terms energy: -155.962468 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.417 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: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -582.318501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.318501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569689 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.487 local terms energy: -148.382873 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -47.212 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -591.029279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.029279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.128708 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.002 local terms energy: -157.567896 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -572.544829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.544829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.836338 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.000 local terms energy: -146.294809 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -545.587675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.393542 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.519 local terms energy: -138.493981 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -512.131916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.131916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.695831 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -146.514 Base-Backbone interact. energy: 0.413 local terms energy: -123.776897 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -513.633038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.220645 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.027 local terms energy: -148.108188 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -439.784752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.784752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.381613 (E_RNA) where: Base-Base interactions energy: -334.326 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.371 local terms energy: -110.144337 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -611.987470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.987470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.175868 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.001 local terms energy: -166.823543 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -599.285012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458497 (E_RNA) where: Base-Base interactions energy: -445.584 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.157 local terms energy: -153.717048 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -594.455240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.716340 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.005 local terms energy: -158.125606 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -582.350858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541206 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.001 local terms energy: -151.392314 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.164 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -579.253107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.253107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430695 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.004 local terms energy: -153.270822 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -571.763889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.763889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125044 (E_RNA) where: Base-Base interactions energy: -427.103 where: short stacking energy: -162.542 Base-Backbone interact. energy: 0.130 local terms energy: -145.151734 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -518.014023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.014023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.664123 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -137.142 Base-Backbone interact. energy: 0.190 local terms energy: -141.757018 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -540.650171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.650171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.672826 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.247 local terms energy: -138.952593 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -44.719 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: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -474.248299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.248299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.731977 (E_RNA) where: Base-Base interactions energy: -350.885 where: short stacking energy: -133.271 Base-Backbone interact. energy: 0.955 local terms energy: -134.048421 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -508.727630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.727630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.124265 (E_RNA) where: Base-Base interactions energy: -382.090 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.271 local terms energy: -136.763840 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -608.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.216212 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.216 local terms energy: -169.615167 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -604.924235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.924235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.178097 (E_RNA) where: Base-Base interactions energy: -446.135 where: short stacking energy: -176.062 Base-Backbone interact. energy: -0.003 local terms energy: -159.040819 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -51.584 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -594.516013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993477 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.042 local terms energy: -159.560258 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -589.750631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.750631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951909 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.242 local terms energy: -156.030349 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -50.616 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -572.498641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.498641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779717 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.003 local terms energy: -142.676046 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -572.917208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.917208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.424250 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.005 local terms energy: -160.746516 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -51.165 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -498.469921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.469921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.263992 (E_RNA) where: Base-Base interactions energy: -365.873 where: short stacking energy: -136.554 Base-Backbone interact. energy: -0.753 local terms energy: -132.638528 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -541.660747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.660747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.999055 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.229 local terms energy: -136.278997 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -464.216335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.216335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.061018 (E_RNA) where: Base-Base interactions energy: -338.172 where: short stacking energy: -123.524 Base-Backbone interact. energy: -1.281 local terms energy: -130.490908 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -493.336280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.336280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.557466 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.007 local terms energy: -112.542523 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -10.469 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -609.526458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.526458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.546850 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.002 local terms energy: -163.665407 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.847 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -602.763677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.170011 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.042 local terms energy: -170.247882 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -51.658 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -591.444642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570166 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.002 local terms energy: -164.648759 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.175 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -588.100357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.706427 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.001 local terms energy: -162.422191 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -592.419851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655857 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.240 local terms energy: -149.913973 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.301 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -566.818034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.818034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197731 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.000 local terms energy: -148.727580 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -547.413864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.413864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030082 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.302 local terms energy: -138.629363 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -46.000 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: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -494.937709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.937709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.041752 (E_RNA) where: Base-Base interactions energy: -368.403 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.386 local terms energy: -129.252792 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -518.561871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.561871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.180631 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.037 local terms energy: -140.047431 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -440.890438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.890438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.370968 (E_RNA) where: Base-Base interactions energy: -328.672 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.024 local terms energy: -125.776455 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 13.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -610.870617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.870617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.897085 (E_RNA) where: Base-Base interactions energy: -454.819 where: short stacking energy: -175.341 Base-Backbone interact. energy: -0.001 local terms energy: -156.077622 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -601.763415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874734 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.001 local terms energy: -164.727463 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -596.641926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.641926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020254 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.216 local terms energy: -160.570098 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -591.512599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.512599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720542 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.003 local terms energy: -154.093474 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -49.997 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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -578.464880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.464880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705207 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.003 local terms energy: -154.034544 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.601 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -581.468695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.468695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.921892 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.013 local terms energy: -151.561211 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -551.192239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.192239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.218582 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.965 local terms energy: -135.229992 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -519.720970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.720970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.333687 (E_RNA) where: Base-Base interactions energy: -399.607 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.476 local terms energy: -127.250554 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 7.613 (S_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: -503.940670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.940670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.139131 (E_RNA) where: Base-Base interactions energy: -371.448 where: short stacking energy: -136.596 Base-Backbone interact. energy: -0.444 local terms energy: -132.247035 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -39.116 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: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -432.203757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.203757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.312620 (E_RNA) where: Base-Base interactions energy: -326.436 where: short stacking energy: -123.489 Base-Backbone interact. energy: 0.720 local terms energy: -116.282611 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -606.505887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.505887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670513 (E_RNA) where: Base-Base interactions energy: -447.862 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.001 local terms energy: -158.807371 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -605.803904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.803904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075803 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -172.057 Base-Backbone interact. energy: -0.000 local terms energy: -161.477343 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -593.448041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.647835 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -159.375857 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.528 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: 104 Temperature: 1.050000 Total energy: -586.776358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985528 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.045 local terms energy: -157.815068 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -574.055015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.055015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.590515 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.001 local terms energy: -151.252903 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -47.368 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -579.265326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.265326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585625 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.003 local terms energy: -159.852828 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -544.363823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.363823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.669244 (E_RNA) where: Base-Base interactions energy: -397.156 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.304 local terms energy: -147.209490 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -43.417 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: 104 Temperature: 1.250000 Total energy: -502.414261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.414261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.357826 (E_RNA) where: Base-Base interactions energy: -372.427 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.011 local terms energy: -136.919660 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 6.944 (S_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: 104 Temperature: 1.300000 Total energy: -505.085654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.085654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.087131 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -134.105 Base-Backbone interact. energy: 3.325 local terms energy: -130.202952 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -426.049283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.049283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.305693 (E_RNA) where: Base-Base interactions energy: -325.591 where: short stacking energy: -120.614 Base-Backbone interact. energy: -0.662 local terms energy: -113.379451 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 13.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -617.070429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.070429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.193151 (E_RNA) where: Base-Base interactions energy: -453.564 where: short stacking energy: -177.356 Base-Backbone interact. energy: -0.002 local terms energy: -163.626597 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -598.880956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.880956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.288829 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.002 local terms energy: -156.882208 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.259 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -597.945295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.095437 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.017 local terms energy: -163.416499 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -583.654392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006273 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.009 local terms energy: -158.591312 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -589.144596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.144596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.844393 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.010 local terms energy: -153.550704 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -576.349579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.349579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617803 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.009 local terms energy: -155.216554 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -546.633858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.103682 (E_RNA) where: Base-Base interactions energy: -401.047 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.376 local terms energy: -145.778173 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -505.559426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.559426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.142701 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -141.781 Base-Backbone interact. energy: -0.255 local terms energy: -131.601347 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -507.455450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.455450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.848920 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.077 local terms energy: -130.289072 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -439.598127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.598127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.118154 (E_RNA) where: Base-Base interactions energy: -337.927 where: short stacking energy: -125.073 Base-Backbone interact. energy: 4.413 local terms energy: -117.117457 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -604.168355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.572301 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.041 local terms energy: -164.061470 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -46.868 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -609.530502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.530502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.813577 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.123 local terms energy: -168.690204 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -587.195610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.374482 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.083 local terms energy: -163.029491 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -594.971348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.971348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290946 (E_RNA) where: Base-Base interactions energy: -432.457 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.000 local terms energy: -162.833124 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -580.294372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.294372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.430545 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.122 local terms energy: -155.925596 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -580.331813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.331813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.459659 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.004 local terms energy: -155.990706 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -556.013047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.013047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070300 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.719 local terms energy: -137.661376 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -485.996646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.996646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.602035 (E_RNA) where: Base-Base interactions energy: -374.505 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.037 local terms energy: -114.059758 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 2.605 (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: 106 Temperature: 1.300000 Total energy: -505.975457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.975457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132572 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -154.304 Base-Backbone interact. energy: 0.057 local terms energy: -108.863040 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -2.256 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -440.833483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.833483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.024738 (E_RNA) where: Base-Base interactions energy: -333.085 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.122 local terms energy: -112.996430 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -607.928397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.928397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.073170 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.001 local terms energy: -170.311632 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -605.153547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.432975 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.001 local terms energy: -161.563263 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -584.765524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955256 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.005 local terms energy: -152.756581 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -587.251776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.575873 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.002 local terms energy: -152.037728 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.212 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: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -594.123094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.123094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379618 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.011 local terms energy: -158.947320 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -558.661970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.661970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.844992 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.937 local terms energy: -150.532098 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -573.730444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.730444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004977 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.306 local terms energy: -150.197777 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -543.563227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.563227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205743 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -159.723 Base-Backbone interact. energy: 1.608 local terms energy: -143.859945 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -498.209779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.209779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.501592 (E_RNA) where: Base-Base interactions energy: -374.461 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.111 local terms energy: -124.929616 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -442.642054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.642054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.715974 (E_RNA) where: Base-Base interactions energy: -320.715 where: short stacking energy: -124.476 Base-Backbone interact. energy: -0.694 local terms energy: -127.307022 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -602.840883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056821 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -173.141 Base-Backbone interact. energy: -0.000 local terms energy: -161.479579 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -51.313 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -593.020693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.020693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275942 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.002 local terms energy: -160.461815 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -590.430533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559346 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.003 local terms energy: -149.206744 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -586.609337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.609337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080438 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.004 local terms energy: -151.366111 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -560.783686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.863044 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.095 local terms energy: -145.193021 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -587.520074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.520074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779611 (E_RNA) where: Base-Base interactions energy: -429.033 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.003 local terms energy: -158.743786 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -580.618068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.731551 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.002 local terms energy: -145.745966 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -547.956933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.956933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.445947 (E_RNA) where: Base-Base interactions energy: -403.131 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.591 local terms energy: -146.944864 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -492.116620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.116620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.234487 (E_RNA) where: Base-Base interactions energy: -364.967 where: short stacking energy: -138.731 Base-Backbone interact. energy: 0.680 local terms energy: -130.947953 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -440.471696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.471696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.615021 (E_RNA) where: Base-Base interactions energy: -324.148 where: short stacking energy: -123.127 Base-Backbone interact. energy: -0.652 local terms energy: -123.343079 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -610.667256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.667256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759911 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.000 local terms energy: -171.649604 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.072850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.072850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.135267 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.001 local terms energy: -156.697988 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -51.718 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -601.823591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.092848 (E_RNA) where: Base-Base interactions energy: -433.705 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.014 local terms energy: -168.374047 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -51.045 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: 109 Temperature: 1.050000 Total energy: -571.698434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954412 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.284 local terms energy: -149.525432 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -585.800991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.800991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320572 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.575 local terms energy: -159.758527 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.164 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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -586.570102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.570102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.951182 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.018 local terms energy: -157.856293 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.659 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -576.499879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.499879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.099982 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.001 local terms energy: -152.572708 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.350 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: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -505.873816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.873816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.247392 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -140.704 Base-Backbone interact. energy: 0.436 local terms energy: -127.773233 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 3.374 (S_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: 109 Temperature: 1.300000 Total energy: -550.144313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.144313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.392267 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -147.248 Base-Backbone interact. energy: -0.009 local terms energy: -141.784983 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.058 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -438.897892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.897892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.136202 (E_RNA) where: Base-Base interactions energy: -327.124 where: short stacking energy: -124.151 Base-Backbone interact. energy: -0.535 local terms energy: -120.477916 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -604.865768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056370 (E_RNA) where: Base-Base interactions energy: -445.192 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.005 local terms energy: -159.859276 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -50.390 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -609.156713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.156713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.471978 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.001 local terms energy: -166.652282 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -49.220 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -587.873090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434875 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.157 local terms energy: -156.827637 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.537 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: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -580.012473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199952 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.238 local terms energy: -147.362918 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -575.669870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197388 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.002 local terms energy: -144.637898 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -50.635 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -582.756357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.867519 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.001 local terms energy: -147.648255 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -50.802 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -567.089777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.395944 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -158.586 Base-Backbone interact. energy: 0.176 local terms energy: -149.005298 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -504.089945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.089945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.003622 (E_RNA) where: Base-Base interactions energy: -375.838 where: short stacking energy: -143.058 Base-Backbone interact. energy: 0.261 local terms energy: -130.427231 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 1.914 (S_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: -553.974450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.539608 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.195 local terms energy: -145.925073 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -440.493625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.493625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.161864 (E_RNA) where: Base-Base interactions energy: -318.587 where: short stacking energy: -125.402 Base-Backbone interact. energy: -0.324 local terms energy: -132.250734 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 10.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -603.551986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.551986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.839100 (E_RNA) where: Base-Base interactions energy: -443.221 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.001 local terms energy: -160.617723 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -603.920738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.101752 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.122 local terms energy: -164.344739 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -595.341224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.432456 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.001 local terms energy: -158.792708 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -572.953987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.953987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546396 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.003 local terms energy: -146.681324 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.001 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -571.579344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.579344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682217 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -163.593 Base-Backbone interact. energy: -1.056 local terms energy: -149.015377 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -45.123 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -581.271612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.271612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.555037 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.003 local terms energy: -153.387354 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -572.952726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440929 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -162.810 Base-Backbone interact. energy: 1.658 local terms energy: -151.417407 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -564.068592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.068592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.616985 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.044 local terms energy: -144.984506 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -48.089 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: 111 Temperature: 1.300000 Total energy: -491.961504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.961504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210129 (E_RNA) where: Base-Base interactions energy: -361.084 where: short stacking energy: -130.994 Base-Backbone interact. energy: 1.316 local terms energy: -134.441945 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -41.008 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -449.590073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.022503 (E_RNA) where: Base-Base interactions energy: -340.866 where: short stacking energy: -127.617 Base-Backbone interact. energy: -0.616 local terms energy: -115.540414 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -614.346876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.346876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.436943 (E_RNA) where: Base-Base interactions energy: -444.047 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.000 local terms energy: -170.389793 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -600.100317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.100317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389316 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.002 local terms energy: -161.932316 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -595.631205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.631205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.012598 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.592 local terms energy: -166.317857 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.057 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -584.148345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540314 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.002 local terms energy: -148.079520 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -581.859143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.859143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569706 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.001 local terms energy: -161.592329 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -559.590195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839633 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.687 local terms energy: -139.272966 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -570.133646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.133646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.396596 (E_RNA) where: Base-Base interactions energy: -428.811 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.701 local terms energy: -140.884181 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -46.482 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: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -558.692276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.804862 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.017 local terms energy: -144.074771 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -498.054145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.054145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954398 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -137.349 Base-Backbone interact. energy: 0.579 local terms energy: -130.217135 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -468.078770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.078770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.240514 (E_RNA) where: Base-Base interactions energy: -336.028 where: short stacking energy: -130.845 Base-Backbone interact. energy: -0.816 local terms energy: -137.082578 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -605.490718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.490718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.641418 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.001 local terms energy: -165.343963 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.301539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.301539 (E_RNA) where: Base-Base interactions energy: -450.812 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.008 local terms energy: -154.481668 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -603.374786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.374786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.726813 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.312 local terms energy: -163.794273 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -592.940842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015829 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.001 local terms energy: -160.222661 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -585.935121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069773 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.043 local terms energy: -155.988116 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -572.689138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.042731 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.000 local terms energy: -152.083697 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -50.784 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -558.689050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.689050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095867 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.290 local terms energy: -139.052821 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.407 (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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -576.849308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.849308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.109244 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.006 local terms energy: -147.773733 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -48.724 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -498.755919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.755919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.771100 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.074 local terms energy: -124.141221 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -450.151197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.151197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.946622 (E_RNA) where: Base-Base interactions energy: -331.505 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.423 local terms energy: -125.584619 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -607.799874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.799874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.031621 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.001 local terms energy: -171.944960 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.418 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: 114 Temperature: 0.950000 Total energy: -603.160547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.160547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.343608 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.001 local terms energy: -160.537910 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -606.470852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.470852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.911171 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.001 local terms energy: -165.176673 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -588.749559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993088 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.042 local terms energy: -152.171783 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -50.416 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: 114 Temperature: 1.100000 Total energy: -584.633902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.658797 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.001 local terms energy: -159.532950 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -580.481707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.481707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.067630 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.003 local terms energy: -157.895927 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.237 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: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -570.918189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.520288 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.008 local terms energy: -148.805580 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -570.391367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.391367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825080 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.260 local terms energy: -151.929745 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -50.048 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -501.598180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.598180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.932350 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.497 local terms energy: -134.097711 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -452.761357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.761357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.516437 (E_RNA) where: Base-Base interactions energy: -343.513 where: short stacking energy: -121.075 Base-Backbone interact. energy: 1.760 local terms energy: -116.764013 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -609.787981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.787981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.889066 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.001 local terms energy: -163.745318 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.341 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -606.394036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.394036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.655867 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.043 local terms energy: -163.955890 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.211 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: 115 Temperature: 1.000000 Total energy: -598.390247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.537285 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.001 local terms energy: -159.687817 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -51.093 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -588.209556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410114 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.592 local terms energy: -160.456436 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -50.213 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: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -584.121378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497517 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.575 local terms energy: -163.384093 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -51.130 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -570.419760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.419760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468146 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.584 local terms energy: -154.668125 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -46.561 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -573.330851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473546 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.001 local terms energy: -152.814748 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -50.279 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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -567.311738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.311738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.371411 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.005 local terms energy: -141.448952 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -47.898 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: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -502.475258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.475258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.103603 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -150.945 Base-Backbone interact. energy: 0.660 local terms energy: -117.294559 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -464.092133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.092133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.028824 (E_RNA) where: Base-Base interactions energy: -343.306 where: short stacking energy: -136.535 Base-Backbone interact. energy: -0.874 local terms energy: -125.930556 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.370356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.675490 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.575 local terms energy: -166.263250 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -605.865232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.960183 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.001 local terms energy: -162.894956 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -52.572 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: 116 Temperature: 1.000000 Total energy: -599.537088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.537088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951175 (E_RNA) where: Base-Base interactions energy: -434.453 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.001 local terms energy: -165.496954 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -596.283601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.675633 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.000 local terms energy: -157.605791 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -587.176551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.176551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353565 (E_RNA) where: Base-Base interactions energy: -434.080 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.001 local terms energy: -153.272498 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -576.260830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.260830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.599709 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.014 local terms energy: -152.233280 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -51.857 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: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -579.415502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753055 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.004 local terms energy: -145.672357 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -549.069440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126518 (E_RNA) where: Base-Base interactions energy: -399.465 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.593 local terms energy: -149.957551 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.057 (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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -497.631552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.430639 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -132.871 Base-Backbone interact. energy: -0.383 local terms energy: -129.293656 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -447.740535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.740535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.151402 (E_RNA) where: Base-Base interactions energy: -322.457 where: short stacking energy: -119.207 Base-Backbone interact. energy: -0.550 local terms energy: -128.143570 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -605.917967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.917967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.067011 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.001 local terms energy: -163.248376 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -51.577 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: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -606.804497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.804497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906933 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.632 local terms energy: -165.583424 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.954 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -598.741369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.741369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.016677 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.006 local terms energy: -161.888008 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -584.825511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.825511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102136 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.005 local terms energy: -155.423405 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -588.826515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031963 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.042 local terms energy: -157.375764 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -564.738279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827436 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.078 local terms energy: -149.225993 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -569.018467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.018467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.306753 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.001 local terms energy: -144.186414 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -47.955 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -510.184893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.184893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.224746 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -141.793 Base-Backbone interact. energy: 0.113 local terms energy: -141.075837 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -556.614408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.614408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.717862 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.755 local terms energy: -136.777750 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -437.442724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.442724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.802990 (E_RNA) where: Base-Base interactions energy: -322.065 where: short stacking energy: -120.562 Base-Backbone interact. energy: -1.048 local terms energy: -124.690667 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -609.514373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.514373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.779739 (E_RNA) where: Base-Base interactions energy: -442.464 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.002 local terms energy: -167.966641 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -602.638484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.638484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768777 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.036 local terms energy: -161.871387 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.173286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.418697 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.001 local terms energy: -164.331661 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -587.233732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.233732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465162 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.012 local terms energy: -156.194855 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.912 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: 118 Temperature: 1.100000 Total energy: -569.658694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.658694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.692120 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.038 local terms energy: -156.606300 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -585.253578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.253578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.671343 (E_RNA) where: Base-Base interactions energy: -433.135 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.001 local terms energy: -152.535453 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -567.813532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.813532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.259915 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.000 local terms energy: -155.242908 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -515.530107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.530107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.242270 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -145.310 Base-Backbone interact. energy: 3.665 local terms energy: -135.761597 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -549.171102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.872655 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.019 local terms energy: -142.247871 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -443.874737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.874737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.265746 (E_RNA) where: Base-Base interactions energy: -335.931 where: short stacking energy: -128.551 Base-Backbone interact. energy: -1.389 local terms energy: -114.945455 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -603.089570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.089570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.168883 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.005 local terms energy: -167.177253 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -604.072328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.072328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.098248 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.002 local terms energy: -161.909344 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.630 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -600.897514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.897514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001530 (E_RNA) where: Base-Base interactions energy: -442.503 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.001 local terms energy: -158.497277 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -583.418832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.521207 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.003 local terms energy: -158.673007 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -576.101516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.101516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310256 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.036 local terms energy: -145.379364 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.839 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: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -582.341537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605843 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.000 local terms energy: -151.513880 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -560.187681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.187681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574474 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.005 local terms energy: -148.482099 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -547.692897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.692897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.394464 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.094 local terms energy: -143.457125 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.732 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -512.555099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.555099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.007430 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -144.956 Base-Backbone interact. energy: 2.388 local terms energy: -130.408948 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -35.493 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -447.555982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.555982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.821067 (E_RNA) where: Base-Base interactions energy: -342.723 where: short stacking energy: -138.700 Base-Backbone interact. energy: 3.340 local terms energy: -115.437593 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -608.481476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.481476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.660298 (E_RNA) where: Base-Base interactions energy: -442.607 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.002 local terms energy: -166.051477 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.896 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.176425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.176425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.333350 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.000 local terms energy: -158.789674 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -603.260521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.691839 (E_RNA) where: Base-Base interactions energy: -438.330 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.014 local terms energy: -165.347612 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -51.003 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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -581.934152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308388 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.002 local terms energy: -149.575100 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -576.515273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.515273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.884996 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.002 local terms energy: -151.489302 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -573.051700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.051700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.475685 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -162.761 Base-Backbone interact. energy: 0.930 local terms energy: -158.751826 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -575.002493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248752 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.002 local terms energy: -154.198264 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -48.913 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: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -548.237181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.237181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.673872 (E_RNA) where: Base-Base interactions energy: -400.960 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.039 local terms energy: -148.675128 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -517.372010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.372010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.129506 (E_RNA) where: Base-Base interactions energy: -381.493 where: short stacking energy: -142.359 Base-Backbone interact. energy: 0.369 local terms energy: -137.005697 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -42.692 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: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -444.341242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.341242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.561360 (E_RNA) where: Base-Base interactions energy: -336.531 where: short stacking energy: -117.591 Base-Backbone interact. energy: 0.683 local terms energy: -118.000816 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -608.937177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.937177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.173870 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.002 local terms energy: -168.037153 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -50.042 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -608.406147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.406147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.566276 (E_RNA) where: Base-Base interactions energy: -441.280 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.004 local terms energy: -167.282424 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -593.396189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.396189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.508408 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.001 local terms energy: -163.915927 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -605.606379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.606379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.161475 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -173.574 Base-Backbone interact. energy: -0.001 local terms energy: -167.813172 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -582.904793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.904793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100428 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -158.515 Base-Backbone interact. energy: 0.722 local terms energy: -162.617306 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -578.054945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261941 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.003 local terms energy: -151.636647 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -567.199930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457991 (E_RNA) where: Base-Base interactions energy: -409.318 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.489 local terms energy: -157.651442 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -541.861894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.861894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.440413 (E_RNA) where: Base-Base interactions energy: -396.898 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.570 local terms energy: -144.972692 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -530.932448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.932448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.690136 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.172 local terms energy: -137.019329 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -48.818 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: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -438.167943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.167943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.109235 (E_RNA) where: Base-Base interactions energy: -314.967 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.952 local terms energy: -128.190016 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -606.997867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.997867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.135796 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.076 local terms energy: -162.980427 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.463 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -607.788216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.788216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.144530 (E_RNA) where: Base-Base interactions energy: -444.382 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.762012 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -598.652352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.757312 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.001 local terms energy: -155.179766 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -595.051227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.051227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290300 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.000 local terms energy: -160.573760 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -577.547822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.547822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950961 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.001 local terms energy: -138.566146 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -580.596697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236911 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.599957 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -557.446216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.446216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.668798 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -156.289 Base-Backbone interact. energy: 0.687 local terms energy: -145.104661 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -514.139757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.139757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.310454 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.093 local terms energy: -116.855943 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -39.554 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -546.358938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.714273 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.041 local terms energy: -135.665705 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -439.611173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.611173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.985782 (E_RNA) where: Base-Base interactions energy: -330.162 where: short stacking energy: -115.257 Base-Backbone interact. energy: -0.340 local terms energy: -119.483645 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.787327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.787327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.956362 (E_RNA) where: Base-Base interactions energy: -443.916 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.001 local terms energy: -167.039947 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -48.399 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: 123 Temperature: 0.950000 Total energy: -601.687915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.776911 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.001 local terms energy: -164.535552 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -601.420576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659296 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.042 local terms energy: -164.173571 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -590.412048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675449 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.000 local terms energy: -162.140393 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -590.630120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874639 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.005 local terms energy: -162.319297 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -567.720329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.819289 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.002 local terms energy: -136.714876 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.187 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -571.383669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.688043 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.006 local terms energy: -154.726678 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -559.094877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.190933 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.010 local terms energy: -148.742782 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -45.252 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -541.592088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.188644 (E_RNA) where: Base-Base interactions energy: -401.901 where: short stacking energy: -149.773 Base-Backbone interact. energy: 0.239 local terms energy: -140.526652 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -464.195289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.195289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.140995 (E_RNA) where: Base-Base interactions energy: -340.103 where: short stacking energy: -125.387 Base-Backbone interact. energy: -1.850 local terms energy: -129.546788 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.545933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.760624 (E_RNA) where: Base-Base interactions energy: -452.202 where: short stacking energy: -176.528 Base-Backbone interact. energy: -0.003 local terms energy: -157.556221 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -604.733046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.733046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.832563 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.001 local terms energy: -167.616114 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.432 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -597.662566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.662566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049695 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.244 local terms energy: -164.241397 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -602.615314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920832 (E_RNA) where: Base-Base interactions energy: -432.827 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.042 local terms energy: -170.051478 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -575.914395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269984 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.003 local terms energy: -149.274054 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -572.428210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.428210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.610796 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.003 local terms energy: -135.731296 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.090 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -558.554928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.554928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857325 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.280 local terms energy: -140.656437 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -540.914226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.914226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.251118 (E_RNA) where: Base-Base interactions energy: -400.102 where: short stacking energy: -148.919 Base-Backbone interact. energy: 0.765 local terms energy: -143.242234 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -532.572334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.572334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.417273 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -151.855 Base-Backbone interact. energy: 0.430 local terms energy: -130.701163 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -447.771772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.771772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.430846 (E_RNA) where: Base-Base interactions energy: -334.735 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.567 local terms energy: -115.129121 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -605.902933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.902933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.093211 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.000 local terms energy: -165.253199 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -608.225844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.225844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.393949 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.042 local terms energy: -172.660695 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.550 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -589.990731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.421142 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.582 local terms energy: -157.544148 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -573.865821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345538 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -163.036 Base-Backbone interact. energy: 0.207 local terms energy: -154.381591 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -47.536 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: 125 Temperature: 1.100000 Total energy: -582.787909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142850 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.166 local terms energy: -160.085567 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -574.354215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.354215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543293 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.001 local terms energy: -143.737849 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.211 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -577.860666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.860666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.146625 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.000 local terms energy: -147.013141 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -531.415377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.415377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.540477 (E_RNA) where: Base-Base interactions energy: -382.522 where: short stacking energy: -143.152 Base-Backbone interact. energy: 0.363 local terms energy: -150.381903 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -559.248243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.248243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.278709 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.015 local terms energy: -148.091175 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.347 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: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -441.181992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.181992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.101202 (E_RNA) where: Base-Base interactions energy: -330.178 where: short stacking energy: -125.806 Base-Backbone interact. energy: -1.199 local terms energy: -116.720105 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -611.925593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.925593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.033019 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.001 local terms energy: -168.102787 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.446960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.626267 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.002 local terms energy: -162.996070 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -602.423270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.423270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.492104 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.007 local terms energy: -161.780507 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -52.440 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -583.565799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714340 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.002 local terms energy: -155.872813 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -583.486305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985547 (E_RNA) where: Base-Base interactions energy: -432.850 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.209 local terms energy: -150.926569 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -48.907 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -576.851378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.851378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.178231 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.001 local terms energy: -146.893751 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -529.476470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.476470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.901147 (E_RNA) where: Base-Base interactions energy: -393.203 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.095 local terms energy: -136.603650 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -567.436489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.436489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.785007 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.413 local terms energy: -146.502121 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -536.640814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.640814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.161134 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.001 local terms energy: -135.635910 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.849 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -484.357844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.357844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.911087 (E_RNA) where: Base-Base interactions energy: -361.791 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.500 local terms energy: -130.620087 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -38.873 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -606.273414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.352052 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.001 local terms energy: -168.018623 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -49.285 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: 127 Temperature: 0.950000 Total energy: -605.581989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.581989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.787373 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.005 local terms energy: -168.761479 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -600.792098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.892159 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.011 local terms energy: -158.718555 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -586.659852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965264 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.003 local terms energy: -154.568071 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -50.780 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -579.244508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295711 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -169.767 Base-Backbone interact. energy: 0.048 local terms energy: -144.667855 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -52.109 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -569.245068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.245068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361174 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.002 local terms energy: -140.468938 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -46.676 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -524.586282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.586282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.027448 (E_RNA) where: Base-Base interactions energy: -375.883 where: short stacking energy: -145.304 Base-Backbone interact. energy: 0.630 local terms energy: -150.249386 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -560.563669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.563669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.947015 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.221 local terms energy: -142.240646 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -561.824452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178167 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.007 local terms energy: -149.154361 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -473.197817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.197817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.318976 (E_RNA) where: Base-Base interactions energy: -348.518 where: short stacking energy: -126.412 Base-Backbone interact. energy: -0.251 local terms energy: -129.550030 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 5.121 (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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -609.426537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.426537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.669139 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.001 local terms energy: -169.543075 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -613.304075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.304075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.329944 (E_RNA) where: Base-Base interactions energy: -450.722 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.000 local terms energy: -162.607405 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -51.993 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -596.024997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273981 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.124 local terms energy: -169.404986 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -585.904847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078484 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.044 local terms energy: -155.256556 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -583.630144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048728 (E_RNA) where: Base-Base interactions energy: -429.479 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -154.569418 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.295 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: 128 Temperature: 1.150000 Total energy: -572.892296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264272 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.001 local terms energy: -148.768386 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -46.733 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -551.795006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.904337 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.007 local terms energy: -130.665934 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -46.689 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: 128 Temperature: 1.250000 Total energy: -502.951593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806603 (E_RNA) where: Base-Base interactions energy: -389.563 where: short stacking energy: -151.992 Base-Backbone interact. energy: 1.079 local terms energy: -116.322407 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -39.243 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -483.510882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.510882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.403041 (E_RNA) where: Base-Base interactions energy: -352.633 where: short stacking energy: -131.052 Base-Backbone interact. energy: -1.549 local terms energy: -134.221573 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -532.555385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.555385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.213132 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.001 local terms energy: -135.038955 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -612.449877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.449877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.625284 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.246 local terms energy: -169.749374 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -603.119781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.119781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234274 (E_RNA) where: Base-Base interactions energy: -444.107 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.002 local terms energy: -159.125447 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.020 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: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -600.567583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.567583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.739923 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.004 local terms energy: -161.256932 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.100 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -579.006337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.006337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314906 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.001 local terms energy: -158.337595 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.811 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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -590.908809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310950 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.006 local terms energy: -163.836588 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -566.455707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.853537 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.178 local terms energy: -154.190876 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.718 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -575.575918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853569 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.001 local terms energy: -163.571695 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -496.617438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.617438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.072766 (E_RNA) where: Base-Base interactions energy: -359.079 where: short stacking energy: -129.613 Base-Backbone interact. energy: -0.411 local terms energy: -139.638310 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -485.424999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.736430 (E_RNA) where: Base-Base interactions energy: -361.532 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.209 local terms energy: -127.995745 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -533.456720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.080744 (E_RNA) where: Base-Base interactions energy: -394.185 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.004 local terms energy: -141.273754 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -608.506045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.506045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.690999 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.122 local terms energy: -165.961208 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -604.618976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.618976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.893551 (E_RNA) where: Base-Base interactions energy: -444.315 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.001 local terms energy: -160.577410 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -588.509912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807099 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.002 local terms energy: -158.298888 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -588.980419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.215437 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.004 local terms energy: -160.942783 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -575.845495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.139428 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.002 local terms energy: -148.631304 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -49.901 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: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -576.007143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.086008 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.000 local terms energy: -136.209643 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -9.213 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -571.686506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817426 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.001 local terms energy: -148.363536 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -480.506581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.506581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.138546 (E_RNA) where: Base-Base interactions energy: -352.716 where: short stacking energy: -134.475 Base-Backbone interact. energy: -0.513 local terms energy: -131.982134 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -534.249337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.249337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.559413 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.013 local terms energy: -122.378442 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -476.534734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.534734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.800402 (E_RNA) where: Base-Base interactions energy: -350.811 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.010 local terms energy: -128.979413 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -599.587025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.587025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820219 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.051 local terms energy: -156.883984 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -600.214780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.407042 (E_RNA) where: Base-Base interactions energy: -442.501 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.003 local terms energy: -157.903203 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -608.525071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.525071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.631302 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.000 local terms energy: -161.110640 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -583.106882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.106882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596480 (E_RNA) where: Base-Base interactions energy: -429.162 where: short stacking energy: -165.334 Base-Backbone interact. energy: 0.842 local terms energy: -155.277153 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -49.977 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -578.074464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.074464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.436383 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.080 local terms energy: -146.002867 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.966 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -582.654913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.654913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938892 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.003 local terms energy: -158.145737 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -577.148399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.148399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404565 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.029 local terms energy: -143.644848 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -551.370123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.370123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.296108 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.002 local terms energy: -148.838272 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -458.054894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.054894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.779060 (E_RNA) where: Base-Base interactions energy: -341.228 where: short stacking energy: -131.261 Base-Backbone interact. energy: -0.676 local terms energy: -124.373973 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -457.519097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.519097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.891481 (E_RNA) where: Base-Base interactions energy: -338.463 where: short stacking energy: -126.679 Base-Backbone interact. energy: -0.158 local terms energy: -125.269987 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -608.819119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.819119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.233355 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.003 local terms energy: -169.329539 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -50.462 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -603.635230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.635230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.901856 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.014 local terms energy: -162.656213 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -599.332513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.332513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408541 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.139 local terms energy: -159.870268 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.842 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -591.621124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.621124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834867 (E_RNA) where: Base-Base interactions energy: -436.220 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.002 local terms energy: -155.612714 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -51.952 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -594.207282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.207282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.409206 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.042 local terms energy: -161.241301 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -564.840357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.192667 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.123 local terms energy: -150.810672 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -566.304293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.304293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.661251 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.042 local terms energy: -145.811109 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -576.600968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.894493 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.000 local terms energy: -156.888502 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -497.045484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.045484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.624970 (E_RNA) where: Base-Base interactions energy: -363.884 where: short stacking energy: -132.508 Base-Backbone interact. energy: -0.048 local terms energy: -133.692549 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -486.390114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.390114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.738299 (E_RNA) where: Base-Base interactions energy: -376.286 where: short stacking energy: -138.951 Base-Backbone interact. energy: 1.895 local terms energy: -116.391499 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -609.638977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.638977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.927521 (E_RNA) where: Base-Base interactions energy: -451.394 where: short stacking energy: -176.321 Base-Backbone interact. energy: -0.004 local terms energy: -158.529931 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -606.652931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.652931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.987491 (E_RNA) where: Base-Base interactions energy: -442.580 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.007 local terms energy: -164.400653 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -591.517894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666326 (E_RNA) where: Base-Base interactions energy: -440.848 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.002 local terms energy: -150.816371 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -595.795444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055504 (E_RNA) where: Base-Base interactions energy: -442.816 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.002 local terms energy: -153.237558 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -52.501 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: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -590.067044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526381 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.280 local terms energy: -151.743425 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -50.462 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: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -565.617856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.010021 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.018 local terms energy: -148.580492 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -556.404224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.404224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.604549 (E_RNA) where: Base-Base interactions energy: -428.160 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.001 local terms energy: -128.443184 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -46.097 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: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -565.860171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.860171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.013293 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.004 local terms energy: -146.854237 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.279 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: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -497.903719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.903719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.750101 (E_RNA) where: Base-Base interactions energy: -374.685 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.467 local terms energy: -126.597451 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -499.703508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.703508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.112200 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -132.498 Base-Backbone interact. energy: 0.537 local terms energy: -136.861780 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -604.869228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.124837 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.258 local terms energy: -162.353219 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -608.193768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.365572 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.004 local terms energy: -170.476833 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -595.847025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149852 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.001 local terms energy: -160.193256 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -596.491134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.790500 (E_RNA) where: Base-Base interactions energy: -430.150 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.000 local terms energy: -166.640226 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -589.104269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.307996 (E_RNA) where: Base-Base interactions energy: -427.983 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.046 local terms energy: -161.278715 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -565.272337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542018 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.001 local terms energy: -143.888746 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -578.852409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.852409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987895 (E_RNA) where: Base-Base interactions energy: -429.480 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.023 local terms energy: -149.484989 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -550.074427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.074427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.253602 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.186 local terms energy: -143.530437 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -50.000 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -500.001882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.001882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.917618 (E_RNA) where: Base-Base interactions energy: -387.967 where: short stacking energy: -142.566 Base-Backbone interact. energy: -0.489 local terms energy: -112.460997 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -523.609414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.609414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527831 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -143.285 Base-Backbone interact. energy: -0.018 local terms energy: -130.003400 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -44.175 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.840125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.840125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.183927 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.010 local terms energy: -164.924594 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -609.370721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.370721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.637871 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.001 local terms energy: -167.171818 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -591.172489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417189 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.001 local terms energy: -156.685591 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -594.355200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.355200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556838 (E_RNA) where: Base-Base interactions energy: -431.096 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.244 local terms energy: -163.216957 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -49.607 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: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -582.175415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.175415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382708 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.000 local terms energy: -156.041966 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -574.474854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.748579 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.086 local terms energy: -149.645497 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -46.683 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: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -559.089174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306152 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.159 local terms energy: -144.475109 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -47.516 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -558.594704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198692 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.127 local terms energy: -147.355489 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -513.283375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.283375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.853296 (E_RNA) where: Base-Base interactions energy: -380.971 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.201 local terms energy: -132.681338 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -535.785943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.785943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.181836 (E_RNA) where: Base-Base interactions energy: -402.863 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.001 local terms energy: -133.318360 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -619.640924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.640924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.707946 (E_RNA) where: Base-Base interactions energy: -444.107 where: short stacking energy: -173.992 Base-Backbone interact. energy: -0.014 local terms energy: -175.586822 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -597.939087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.145567 (E_RNA) where: Base-Base interactions energy: -436.815 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.002 local terms energy: -161.463017 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -601.228515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.228515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378955 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.004 local terms energy: -159.633224 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -589.318437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.318437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641991 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.002 local terms energy: -161.340065 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -51.309 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: 136 Temperature: 1.100000 Total energy: -584.024972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.024972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525768 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.045 local terms energy: -151.994439 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -50.676 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -562.817088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.817088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082037 (E_RNA) where: Base-Base interactions energy: -417.004 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.001 local terms energy: -146.077217 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -558.339077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.588714 (E_RNA) where: Base-Base interactions energy: -411.019 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.130 local terms energy: -147.440048 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.470 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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -558.403824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671827 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.647 local terms energy: -144.733114 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -544.018483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.018483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.269527 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.000 local terms energy: -132.457981 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -509.024296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.424100 (E_RNA) where: Base-Base interactions energy: -368.651 where: short stacking energy: -134.153 Base-Backbone interact. energy: -0.572 local terms energy: -140.200371 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -42.474 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -610.416414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.416414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.905665 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -175.884 Base-Backbone interact. energy: -0.417 local terms energy: -169.713017 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -596.382530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425190 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -164.929 Base-Backbone interact. energy: 0.152 local terms energy: -161.298838 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -586.233523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603510 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.172 local terms energy: -160.729339 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -585.300815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.477543 (E_RNA) where: Base-Base interactions energy: -424.187 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.012 local terms energy: -161.278786 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -583.246648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.246648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743980 (E_RNA) where: Base-Base interactions energy: -431.979 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.002 local terms energy: -151.763862 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -563.522858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.522858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.800632 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.004 local terms energy: -135.428096 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.278 (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: 137 Temperature: 1.200000 Total energy: -563.008055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.008055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344032 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.125 local terms energy: -138.234053 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -572.213736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021880 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.000 local terms energy: -157.930931 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -536.248748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.248748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.614184 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.026 local terms energy: -147.892995 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -45.776 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -489.041631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.041631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.734558 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -138.303 Base-Backbone interact. energy: -0.475 local terms energy: -110.038031 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -606.981962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.083220 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.630 local terms energy: -171.137260 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.954 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: 138 Temperature: 0.950000 Total energy: -603.639276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.839716 (E_RNA) where: Base-Base interactions energy: -439.757 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.005 local terms energy: -164.275187 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -596.140345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.442692 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.102 local terms energy: -165.089376 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -590.156045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.156045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603114 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.001 local terms energy: -163.303059 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -571.192236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.192236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.279808 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -164.068 Base-Backbone interact. energy: 0.524 local terms energy: -140.332003 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -567.486959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.486959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725403 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.169 local terms energy: -147.864215 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -571.246525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.463651 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.001 local terms energy: -146.323383 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -564.529749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.529749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120373 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.001 local terms energy: -143.075076 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -555.120647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.120647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849746 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.157 local terms energy: -142.773851 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -500.958784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.958784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.286579 (E_RNA) where: Base-Base interactions energy: -381.937 where: short stacking energy: -134.984 Base-Backbone interact. energy: 0.476 local terms energy: -119.826346 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -38.352 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: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -606.373819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.373819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597128 (E_RNA) where: Base-Base interactions energy: -447.187 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.001 local terms energy: -159.408832 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.628 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: 139 Temperature: 0.950000 Total energy: -601.603020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.603020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.732434 (E_RNA) where: Base-Base interactions energy: -440.587 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.046 local terms energy: -161.099335 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.241 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.845217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.845217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162806 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.000 local terms energy: -167.565195 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -593.746245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.746245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.113598 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.001 local terms energy: -157.268666 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -588.193277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.386618 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.124 local terms energy: -156.456007 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -47.294 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: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -559.501309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.501309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.670466 (E_RNA) where: Base-Base interactions energy: -420.299 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.001 local terms energy: -139.370435 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -570.517400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.517400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773822 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.291 local terms energy: -142.899939 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -566.575901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.575901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994175 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.001 local terms energy: -144.574524 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -543.839496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.839496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.139428 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.045 local terms energy: -137.880485 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -509.522837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.522837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.502132 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -153.476 Base-Backbone interact. energy: 2.519 local terms energy: -118.908116 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -614.599865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.599865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.774366 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.002 local terms energy: -170.121504 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -601.698776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.698776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.905590 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.001 local terms energy: -168.189664 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -600.711173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.711173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902454 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.001 local terms energy: -170.880753 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -589.416084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.545491 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.002 local terms energy: -146.622128 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -585.380307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.611888 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.001 local terms energy: -148.349723 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -560.354554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.354554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712308 (E_RNA) where: Base-Base interactions energy: -413.722 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.261 local terms energy: -146.729563 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -568.209624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.209624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368718 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.002 local terms energy: -141.003217 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -560.886095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.886095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.407741 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -164.650 Base-Backbone interact. energy: 0.328 local terms energy: -146.507728 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -540.879125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.092499 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -154.074 Base-Backbone interact. energy: 3.560 local terms energy: -141.059834 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 1.213 (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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -533.969938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.969938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.114636 (E_RNA) where: Base-Base interactions energy: -401.416 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.428 local terms energy: -136.069788 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -603.507329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.507329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.910239 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -174.258 Base-Backbone interact. energy: -0.001 local terms energy: -157.564900 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -53.293 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -601.887982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.243874 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.011 local terms energy: -168.672950 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -595.441471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.847689 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.005 local terms energy: -163.043875 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -583.494261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969817 (E_RNA) where: Base-Base interactions energy: -438.547 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.002 local terms energy: -145.420919 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -49.419 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -580.209861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630645 (E_RNA) where: Base-Base interactions energy: -429.098 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.130 local terms energy: -151.402675 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.331 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: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -565.284438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398676 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.158 local terms energy: -141.301866 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -569.587178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515139 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.418 local terms energy: -151.334792 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -540.124066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.124066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.817308 (E_RNA) where: Base-Base interactions energy: -400.706 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.458 local terms energy: -140.396533 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -550.936588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.936588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.674991 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.000 local terms energy: -144.359024 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -534.572734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.572734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.827241 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.005 local terms energy: -131.108489 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -623.618673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.618673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.644946 (E_RNA) where: Base-Base interactions energy: -454.304 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.001 local terms energy: -169.953393 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -597.035262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281176 (E_RNA) where: Base-Base interactions energy: -441.619 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.002 local terms energy: -156.585760 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -598.713957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.992931 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.004 local terms energy: -162.431334 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -49.927 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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -600.620718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.917981 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.001 local terms energy: -161.522913 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -583.625080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.625080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.061615 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.290 local terms energy: -160.966843 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.000 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: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -585.845123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.845123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308567 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.010 local terms energy: -161.421136 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -572.901848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.051009 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.005 local terms energy: -154.889321 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -539.574615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.841713 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.508 local terms energy: -132.198754 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -43.687 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: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -542.121781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.729542 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.011 local terms energy: -132.459580 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -44.282 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: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -558.443438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.443438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.543706 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.004 local terms energy: -135.700692 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -622.712697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.712697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.780082 (E_RNA) where: Base-Base interactions energy: -450.904 where: short stacking energy: -175.380 Base-Backbone interact. energy: -0.002 local terms energy: -172.813264 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -603.650061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.650061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.009666 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.123 local terms energy: -166.412211 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -601.154906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.154906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.487282 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.001 local terms energy: -162.899746 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -590.104604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.104604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510261 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.278 local terms energy: -169.561543 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -583.698126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.698126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051092 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.042 local terms energy: -155.063688 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -50.616 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: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -588.056022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.056022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545790 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.005 local terms energy: -155.340672 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.562 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -562.359458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503053 (E_RNA) where: Base-Base interactions energy: -416.546 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.007 local terms energy: -146.063785 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -557.805370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.805370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201577 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.005 local terms energy: -139.321876 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.671 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: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -545.898860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.898860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.228314 (E_RNA) where: Base-Base interactions energy: -410.778 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.598 local terms energy: -136.508402 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -549.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.075011 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.001 local terms energy: -144.805844 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -616.790532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.790532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.124317 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.004 local terms energy: -174.795726 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.173 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -601.633379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.633379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940848 (E_RNA) where: Base-Base interactions energy: -433.961 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.000 local terms energy: -170.301156 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -600.482756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.482756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.681829 (E_RNA) where: Base-Base interactions energy: -440.424 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.001 local terms energy: -160.451350 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -594.210652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.210652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.445277 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.002 local terms energy: -159.344438 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -52.215 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -579.629700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.629700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976606 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.002 local terms energy: -153.960205 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.574 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: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -582.354105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.482510 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.076 local terms energy: -157.098443 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -580.759453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.163771 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.041 local terms energy: -151.394906 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -557.242854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.242854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.796575 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.002 local terms energy: -153.418156 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -47.516 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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -554.405340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.405340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565528 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.001 local terms energy: -137.048933 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -522.762960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.762960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.218278 (E_RNA) where: Base-Base interactions energy: -387.080 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.648 local terms energy: -135.490691 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -43.183 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -613.771403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.771403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.867572 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.016 local terms energy: -179.539558 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -600.100579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.100579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181201 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.003 local terms energy: -162.629122 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -600.577620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.577620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.695067 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.001 local terms energy: -155.798792 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -587.227393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.227393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502782 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.174 local terms energy: -154.172530 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -587.037171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.037171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.252830 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.164 local terms energy: -147.853258 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -560.551298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.842201 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.216 local terms energy: -145.399485 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -563.891485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.134218 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.007 local terms energy: -146.410014 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.114 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: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -568.095984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.283719 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.238 local terms energy: -150.413307 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -540.044619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.389127 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.006 local terms energy: -127.684376 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -543.298191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.298191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.559445 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -148.329 Base-Backbone interact. energy: 0.629 local terms energy: -145.291449 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -611.830558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.830558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.391670 (E_RNA) where: Base-Base interactions energy: -444.830 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.004 local terms energy: -167.558146 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -600.526944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005493 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.239 local terms energy: -167.521198 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -602.911615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189892 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.009 local terms energy: -170.685745 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -52.274 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -591.476382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.476382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.879841 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.290 local terms energy: -157.584924 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -580.894392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.894392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.001428 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.084 local terms energy: -163.720227 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -574.745849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605862 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.002 local terms energy: -149.530641 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -578.619929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.619929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906804 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.003 local terms energy: -153.616703 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -564.494986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804703 (E_RNA) where: Base-Base interactions energy: -420.219 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.290 local terms energy: -144.295467 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -48.834 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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -532.050381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.050381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.000841 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.377 local terms energy: -137.801203 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -536.692128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.692128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.127221 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.002 local terms energy: -125.832873 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -604.465165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.465165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561205 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.001 local terms energy: -157.801369 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -606.716628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.716628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.749565 (E_RNA) where: Base-Base interactions energy: -444.337 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.002 local terms energy: -162.915457 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -599.273989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.273989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.520459 (E_RNA) where: Base-Base interactions energy: -443.303 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.122 local terms energy: -157.646930 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -582.187849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.422747 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -174.133 Base-Backbone interact. energy: -0.001 local terms energy: -148.702969 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -579.420873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.420873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.318177 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.001 local terms energy: -156.456947 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -48.255 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -581.266971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629033 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.417 local terms energy: -160.488670 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -563.345588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.345588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.455400 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.002 local terms energy: -147.286110 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -562.202275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.494106 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.241 local terms energy: -138.544350 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -547.014649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.014649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543344 (E_RNA) where: Base-Base interactions energy: -405.856 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.778 local terms energy: -140.910191 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -44.819 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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -531.228452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.228452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.036037 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.213 local terms energy: -140.693909 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -612.109268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.109268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.285666 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.042 local terms energy: -165.915675 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -610.563770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.685240 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.024 local terms energy: -165.016080 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -598.876748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.876748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.231734 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.942312 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -591.348892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.348892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.526134 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.158 local terms energy: -160.342208 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -590.099632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.099632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520151 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.003 local terms energy: -163.745956 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -52.994 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: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -567.623253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.011422 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.002 local terms energy: -146.670191 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -552.726775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.726775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845125 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.001 local terms energy: -143.617630 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.118 (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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -555.568770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.568770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.906141 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.005 local terms energy: -143.632768 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -526.451244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.451244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.958102 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.163 local terms energy: -124.780960 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -489.835955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.835955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.263771 (E_RNA) where: Base-Base interactions energy: -366.059 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.952 local terms energy: -124.430859 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -613.363803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.363803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.596213 (E_RNA) where: Base-Base interactions energy: -444.848 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.001 local terms energy: -168.747146 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -611.556514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.556514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678357 (E_RNA) where: Base-Base interactions energy: -447.485 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.289 local terms energy: -164.106468 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -602.798709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.798709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.295792 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.001 local terms energy: -172.770182 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -600.233967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.305249 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.041 local terms energy: -165.911164 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -51.870 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -596.423844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.629822 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.001 local terms energy: -162.743945 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -51.665 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -587.264455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.596015 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.279 local terms energy: -165.215085 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -567.576650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.576650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.717023 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.002 local terms energy: -145.581604 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -554.165706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.563438 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.012 local terms energy: -138.858735 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -547.487257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.903868 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.006 local terms energy: -146.528287 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -492.931339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.931339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.689777 (E_RNA) where: Base-Base interactions energy: -372.450 where: short stacking energy: -133.415 Base-Backbone interact. energy: -0.298 local terms energy: -121.157814 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -616.804356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.804356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.906559 (E_RNA) where: Base-Base interactions energy: -448.884 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.280 local terms energy: -168.079008 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -607.614134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.662996 (E_RNA) where: Base-Base interactions energy: -446.473 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.281 local terms energy: -160.909480 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -610.013006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.013006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.474516 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -175.399 Base-Backbone interact. energy: -0.219 local terms energy: -170.210712 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -52.735 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: 150 Temperature: 1.050000 Total energy: -596.250929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.250929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.445477 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.001 local terms energy: -160.756320 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -582.420641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.420641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903090 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.001 local terms energy: -152.753292 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -51.525 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -583.677632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892139 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.313 local terms energy: -153.900560 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -575.526473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639088 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.002 local terms energy: -146.331228 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -561.511838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.511838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841906 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.043 local terms energy: -140.353511 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -546.223867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.223867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.565656 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.075 local terms energy: -149.120057 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -484.183076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.183076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.737095 (E_RNA) where: Base-Base interactions energy: -371.223 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.182 local terms energy: -113.331920 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.391680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.391680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.482296 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.003 local terms energy: -165.052260 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -605.507765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.507765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.699599 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.002 local terms energy: -166.507056 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -594.301799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.301799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.514435 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.123 local terms energy: -155.591792 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -587.901887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.901887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997296 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.042 local terms energy: -152.582933 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.850 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -589.655720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758179 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.001 local terms energy: -156.979729 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -48.205 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -577.153352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.153352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349326 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.986 local terms energy: -141.878809 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -569.916810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.916810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323999 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.012 local terms energy: -139.908484 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -552.460628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182504 (E_RNA) where: Base-Base interactions energy: -416.931 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.016 local terms energy: -136.235675 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -541.908015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.908015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423599 (E_RNA) where: Base-Base interactions energy: -399.780 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.017 local terms energy: -142.626396 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -46.372 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: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -491.318511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.318511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.078633 (E_RNA) where: Base-Base interactions energy: -377.520 where: short stacking energy: -133.055 Base-Backbone interact. energy: 0.548 local terms energy: -115.106296 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -616.356303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.356303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.413766 (E_RNA) where: Base-Base interactions energy: -452.839 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.002 local terms energy: -163.572466 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -598.094432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.341263 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.082 local terms energy: -156.243620 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -595.518829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.518829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.605881 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.014 local terms energy: -166.635903 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -596.716757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.716757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010648 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -174.429 Base-Backbone interact. energy: -0.001 local terms energy: -156.382818 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -588.969720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320198 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.003 local terms energy: -152.722593 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.188 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: 152 Temperature: 1.150000 Total energy: -584.958284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.958284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290752 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.001 local terms energy: -156.266284 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -564.498667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.498667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.757372 (E_RNA) where: Base-Base interactions energy: -410.536 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.128 local terms energy: -154.093506 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -563.169569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.169569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.665741 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.265 local terms energy: -144.993624 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -503.132787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.132787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.772343 (E_RNA) where: Base-Base interactions energy: -377.237 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.590 local terms energy: -126.945455 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -534.104215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.104215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.950896 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.020 local terms energy: -134.148010 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -616.484717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.484717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.799368 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.002 local terms energy: -172.006248 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -609.475395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.475395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.656085 (E_RNA) where: Base-Base interactions energy: -446.957 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.041 local terms energy: -162.657618 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -598.663894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.663894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.785063 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.003 local terms energy: -158.598347 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -596.929319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.065088 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.001 local terms energy: -159.209186 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -591.934239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.934239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306409 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.001 local terms energy: -162.257480 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -582.592747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.592747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.821021 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.001 local terms energy: -146.369346 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -574.511978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782449 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.001 local terms energy: -154.510818 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -504.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.289107 (E_RNA) where: Base-Base interactions energy: -382.241 where: short stacking energy: -133.606 Base-Backbone interact. energy: -0.304 local terms energy: -121.877694 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -557.017882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.307452 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.019 local terms energy: -150.849267 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -51.039 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -537.816890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.816890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.232809 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.005 local terms energy: -132.873501 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -610.910833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.910833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.155110 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.002 local terms energy: -169.060121 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -608.051202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.051202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.148980 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.002 local terms energy: -165.073992 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -605.126703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179304 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.000 local terms energy: -162.227542 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -592.321159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431518 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.001 local terms energy: -159.314364 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -52.359 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: 154 Temperature: 1.100000 Total energy: -588.091910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504355 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.216 local terms energy: -162.588600 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -588.251809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531660 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.001 local terms energy: -166.224123 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -566.854049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.331113 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.242 local terms energy: -147.400524 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.623 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -502.985380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.985380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.306742 (E_RNA) where: Base-Base interactions energy: -384.350 where: short stacking energy: -143.224 Base-Backbone interact. energy: 1.290 local terms energy: -120.317601 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -549.852975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.091017 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.004 local terms energy: -144.040430 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -533.579159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.579159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.507075 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.331 local terms energy: -142.611997 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -612.213838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.213838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.300167 (E_RNA) where: Base-Base interactions energy: -448.596 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.000 local terms energy: -166.265601 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -601.936646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.150815 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.000 local terms energy: -168.955644 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -593.698646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997269 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -170.116 Base-Backbone interact. energy: 0.793 local terms energy: -155.619618 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -588.049566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.217266 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.587 local terms energy: -162.805169 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -585.828304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113696 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.240 local terms energy: -150.892687 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -578.063804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.063804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.649998 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.591 local terms energy: -149.583342 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.418 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -566.208004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.208004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.477749 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.002 local terms energy: -141.807994 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -552.495018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.183254 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.289 local terms energy: -146.657775 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -499.654024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.654024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.243320 (E_RNA) where: Base-Base interactions energy: -382.098 where: short stacking energy: -140.979 Base-Backbone interact. energy: 0.032 local terms energy: -118.177445 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -540.990217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.990217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.081057 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.035 local terms energy: -144.340088 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -610.298024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496291 (E_RNA) where: Base-Base interactions energy: -446.238 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.046 local terms energy: -164.212357 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -53.260 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -596.958449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985816 (E_RNA) where: Base-Base interactions energy: -440.817 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.291 local terms energy: -156.354227 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -598.140590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257995 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.006 local terms energy: -163.595623 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -583.597082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881379 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.004 local terms energy: -159.642032 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -587.896758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.896758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373795 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.001 local terms energy: -162.404200 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.605 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -583.336993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.336993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792937 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.000 local terms energy: -150.103851 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -564.004065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351751 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.122 local terms energy: -142.189451 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.642 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -558.266519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835730 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.126 local terms energy: -141.913804 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -551.050096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.050096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.184453 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -159.144 Base-Backbone interact. energy: 0.230 local terms energy: -142.464489 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -494.348643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.348643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.810968 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.016 local terms energy: -123.177981 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -604.904738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.904738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.191229 (E_RNA) where: Base-Base interactions energy: -440.535 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.020 local terms energy: -164.636309 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -592.801162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.801162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.906943 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.006 local terms energy: -163.277055 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -599.972936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.972936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234746 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.005 local terms energy: -163.740301 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -593.261069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.261069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.640220 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.002 local terms energy: -158.217313 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.427 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -581.029058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.204180 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.014 local terms energy: -150.186428 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -587.763667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.947641 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.001 local terms energy: -154.784696 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -50.164 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -563.833272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.833272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258625 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.002 local terms energy: -149.250258 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -565.764037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.764037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.083378 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.122 local terms energy: -137.335730 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -564.188930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.188930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.391081 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.013 local terms energy: -144.823972 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -457.549475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.549475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.417934 (E_RNA) where: Base-Base interactions energy: -352.156 where: short stacking energy: -130.176 Base-Backbone interact. energy: 0.776 local terms energy: -109.387729 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -605.088186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.088186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.354406 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.004 local terms energy: -167.426550 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -604.033223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.033223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615747 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -177.246 Base-Backbone interact. energy: -0.001 local terms energy: -163.579777 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -50.189 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: 158 Temperature: 1.000000 Total energy: -598.976617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.061177 (E_RNA) where: Base-Base interactions energy: -449.276 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.000 local terms energy: -149.784621 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -47.456 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.357713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629279 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.001 local terms energy: -157.293838 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -581.810541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.810541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408329 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.007 local terms energy: -152.910452 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -582.113682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.230618 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.004 local terms energy: -153.504490 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -567.445917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.203180 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.001 local terms energy: -142.813327 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -564.921688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.921688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041540 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.002 local terms energy: -142.398478 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -52.176 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: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -553.128174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.978204 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.341 local terms energy: -134.350694 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -460.286521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.286521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.043855 (E_RNA) where: Base-Base interactions energy: -353.070 where: short stacking energy: -130.645 Base-Backbone interact. energy: 1.364 local terms energy: -111.548466 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -603.735639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.735639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736848 (E_RNA) where: Base-Base interactions energy: -447.664 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.000 local terms energy: -156.072243 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -607.844967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.844967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.157553 (E_RNA) where: Base-Base interactions energy: -448.735 where: short stacking energy: -176.001 Base-Backbone interact. energy: -0.003 local terms energy: -159.723282 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -594.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901908 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.002 local terms energy: -155.842408 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.920 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -601.287233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.287233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670723 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.001 local terms energy: -158.859705 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -583.116956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.659612 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.001 local terms energy: -156.389577 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -588.770473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.770473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142010 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.000 local terms energy: -166.078060 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -51.027 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -570.544989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762706 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.001 local terms energy: -139.267106 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -49.671 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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -566.960318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322578 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.001 local terms energy: -146.233954 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -559.883881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.883881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.192660 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.002 local terms energy: -144.410150 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -48.260 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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -469.079847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.079847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.140302 (E_RNA) where: Base-Base interactions energy: -357.922 where: short stacking energy: -123.370 Base-Backbone interact. energy: 1.161 local terms energy: -113.837468 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -605.177329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.378599 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.001 local terms energy: -168.374021 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -605.386218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722500 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.001 local terms energy: -167.197043 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -52.568 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -599.958437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.958437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389653 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.007 local terms energy: -165.784249 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -48.556 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -593.812176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.931304 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.168 local terms energy: -150.413816 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -588.418345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640704 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.001 local terms energy: -154.540895 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -587.498633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.641736 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.000 local terms energy: -166.533806 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -561.149057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.149057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.523818 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.002 local terms energy: -144.534934 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -558.077646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.077646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642253 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.001 local terms energy: -153.795858 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -549.467993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.467993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.934122 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.180 local terms energy: -138.329743 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -46.498 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: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -498.846628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.846628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.320651 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.009 local terms energy: -136.903095 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -607.794444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.794444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.904380 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.003 local terms energy: -165.605020 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -600.775508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.775508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039592 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.041 local terms energy: -163.425714 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -600.942229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223049 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.168 local terms energy: -164.350706 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -587.781039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993979 (E_RNA) where: Base-Base interactions energy: -435.434 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.165 local terms energy: -152.394821 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -585.155743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.155743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337645 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -158.133529 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -585.650755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.650755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037508 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.027 local terms energy: -163.848542 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -570.681043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.681043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804924 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.002 local terms energy: -145.959690 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -560.520242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.132560 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.002 local terms energy: -150.997184 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -550.600671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.156456 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.000 local terms energy: -132.812625 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -487.839572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.839572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.289194 (E_RNA) where: Base-Base interactions energy: -360.830 where: short stacking energy: -136.260 Base-Backbone interact. energy: 0.083 local terms energy: -129.015391 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -600.838498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.915459 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.157 local terms energy: -161.741299 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -606.783175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957092 (E_RNA) where: Base-Base interactions energy: -444.219 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.001 local terms energy: -162.736193 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -596.907384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.907384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.035192 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.001 local terms energy: -159.788310 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -597.390290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.488670 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.004 local terms energy: -157.595991 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.195 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: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -582.492599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.492599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.760210 (E_RNA) where: Base-Base interactions energy: -418.382 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.285 local terms energy: -164.094005 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -583.038883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.038883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510798 (E_RNA) where: Base-Base interactions energy: -426.987 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.005 local terms energy: -156.519031 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -565.265472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.265472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.460488 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.000 local terms energy: -149.537490 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -566.090981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358071 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.003 local terms energy: -146.407640 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -45.094 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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -550.137572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.137572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.498671 (E_RNA) where: Base-Base interactions energy: -407.829 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.002 local terms energy: -142.667528 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -48.415 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: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -471.833086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.833086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.738526 (E_RNA) where: Base-Base interactions energy: -343.156 where: short stacking energy: -130.642 Base-Backbone interact. energy: -0.033 local terms energy: -130.403785 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -606.145045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.145045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.279166 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.001 local terms energy: -163.312309 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -593.130932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.130932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219012 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.003 local terms energy: -149.660756 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.388682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781650 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.006 local terms energy: -150.365831 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -601.861823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.230808 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.003 local terms energy: -165.583202 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.814548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.910523 (E_RNA) where: Base-Base interactions energy: -430.486 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.002 local terms energy: -153.863976 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -587.349449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.571745 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -166.859 Base-Backbone interact. energy: 0.364 local terms energy: -156.116014 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -568.477263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.754590 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.001 local terms energy: -142.580597 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -49.370 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -552.279137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.279137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698985 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.008 local terms energy: -137.532030 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -562.400877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.400877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.633402 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.006 local terms energy: -135.775099 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -482.252041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.252041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.751810 (E_RNA) where: Base-Base interactions energy: -361.107 where: short stacking energy: -134.945 Base-Backbone interact. energy: 0.250 local terms energy: -124.079697 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -606.474213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.474213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582770 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.240 local terms energy: -167.343664 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -597.412382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.412382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458022 (E_RNA) where: Base-Base interactions energy: -441.187 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.000 local terms energy: -156.270494 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.575 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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -597.739291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.739291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.024926 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.005 local terms energy: -156.122761 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -586.765072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241226 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.099 local terms energy: -164.348936 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -572.924526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.924526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.231946 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.000 local terms energy: -151.400921 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -577.659274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.659274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005240 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.007 local terms energy: -149.450652 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -577.119114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305241 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.004 local terms energy: -148.563644 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -562.269664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.269664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.479656 (E_RNA) where: Base-Base interactions energy: -412.512 where: short stacking energy: -153.214 Base-Backbone interact. energy: 0.885 local terms energy: -150.852373 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -45.871 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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -470.518610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.518610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.945153 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -135.352 Base-Backbone interact. energy: 0.449 local terms energy: -106.267743 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -38.561 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: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -552.755118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.280181 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.004 local terms energy: -143.258234 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -603.630077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922815 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.280 local terms energy: -162.685389 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.842 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: 165 Temperature: 0.950000 Total energy: -598.570336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.570336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704455 (E_RNA) where: Base-Base interactions energy: -438.987 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.129 local terms energy: -159.588736 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -594.148017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.148017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.188320 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.003 local terms energy: -164.404525 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -589.378664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687156 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -166.162 Base-Backbone interact. energy: 0.123 local terms energy: -157.200664 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -584.827539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.827539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907943 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.003 local terms energy: -149.745775 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -576.829999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.892206 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.001 local terms energy: -148.865825 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.758 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -572.210100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590891 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.002 local terms energy: -150.726909 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -558.994784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.994784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.328014 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.004 local terms energy: -135.973739 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -498.221188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.221188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.030919 (E_RNA) where: Base-Base interactions energy: -369.428 where: short stacking energy: -141.203 Base-Backbone interact. energy: 0.265 local terms energy: -130.868658 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -547.443003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.443003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.982313 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.003 local terms energy: -139.459763 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.931610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.024692 (E_RNA) where: Base-Base interactions energy: -449.026 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.005 local terms energy: -162.994346 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -607.556204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.744470 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.166 local terms energy: -166.159931 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -598.546020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.707577 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.002 local terms energy: -159.676250 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -580.401519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.401519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576011 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.122 local terms energy: -144.663732 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -580.287369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381813 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.044 local terms energy: -154.661804 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -564.760859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948160 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.122 local terms energy: -140.838981 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -572.465135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.044905 (E_RNA) where: Base-Base interactions energy: -419.369 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.001 local terms energy: -153.674549 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.206 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: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -560.453035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.929327 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.002 local terms energy: -141.784425 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -552.341926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.341926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.956813 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.415 local terms energy: -140.224210 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -496.667431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.667431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.248956 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.412 local terms energy: -127.490055 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -610.005841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.005841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.284178 (E_RNA) where: Base-Base interactions energy: -447.772 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.001 local terms energy: -162.511128 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -602.720918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016436 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.001 local terms energy: -165.811777 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.696 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: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -599.103587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122265 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.004 local terms energy: -162.718847 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -589.844312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.844312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.216115 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.000 local terms energy: -155.657020 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -582.815348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.815348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212215 (E_RNA) where: Base-Base interactions energy: -430.028 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.009 local terms energy: -153.175345 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -569.530465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.530465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242678 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.001 local terms energy: -141.103455 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -49.575 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: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -564.034481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.034481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834841 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.000 local terms energy: -156.068786 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -48.906 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -561.122257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.122257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377054 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.001 local terms energy: -137.661557 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -544.162717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.162717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.385924 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.001 local terms energy: -133.784709 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -490.326422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.326422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.399278 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -133.110 Base-Backbone interact. energy: 0.081 local terms energy: -132.013708 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -612.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.787353 (E_RNA) where: Base-Base interactions energy: -448.246 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.001 local terms energy: -164.540422 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -594.713953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.713953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.881340 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.185 local terms energy: -161.706949 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.243 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -594.010498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.010498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.251319 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.000 local terms energy: -160.671463 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -593.101340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.101340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.455382 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.099 local terms energy: -155.434259 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.441 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -582.939456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254069 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.005 local terms energy: -152.071029 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -578.500011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.500011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650831 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.001 local terms energy: -150.459106 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -569.892436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.368269 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.002 local terms energy: -150.463651 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -47.696 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -567.563977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.563977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.036633 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.010 local terms energy: -146.258531 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -46.734 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -555.169659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.169659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.683476 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.000 local terms energy: -144.496722 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -50.339 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -476.752615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.752615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.177072 (E_RNA) where: Base-Base interactions energy: -354.764 where: short stacking energy: -138.232 Base-Backbone interact. energy: 3.254 local terms energy: -130.429537 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -608.241252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.241252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.282319 (E_RNA) where: Base-Base interactions energy: -441.126 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.124 local terms energy: -167.116504 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -595.754010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.938267 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.007 local terms energy: -165.913091 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -52.052 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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -596.202269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557457 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.002 local terms energy: -164.879268 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -586.326204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.326204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500484 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.000 local terms energy: -154.048620 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -585.552399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891580 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.007 local terms energy: -160.166760 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -576.654015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.654015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.144174 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.002 local terms energy: -153.256121 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -567.525366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.132756 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.373 local terms energy: -148.921976 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.197 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -562.239953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.239953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.409068 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.002 local terms energy: -149.441252 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -569.579538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.758861 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.001 local terms energy: -143.815604 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -489.587234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.587234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.347059 (E_RNA) where: Base-Base interactions energy: -361.983 where: short stacking energy: -139.046 Base-Backbone interact. energy: 2.266 local terms energy: -134.919496 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.480330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.480330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945220 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.016 local terms energy: -165.847815 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -600.729044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929765 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.001 local terms energy: -163.803813 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.461 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -592.343893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.343893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554107 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.000 local terms energy: -157.717719 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.216 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -594.345646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.345646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688155 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.000 local terms energy: -163.850361 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -584.352773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.352773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.483873 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.024 local terms energy: -155.144037 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -578.140172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314473 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.001 local terms energy: -157.263717 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -565.109594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.109594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.365950 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.002 local terms energy: -141.787408 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -557.657596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.657596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061329 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.027 local terms energy: -147.495201 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.858 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: 170 Temperature: 1.300000 Total energy: -552.363333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.363333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.964879 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.634 local terms energy: -145.062800 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -485.103548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.103548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.976429 (E_RNA) where: Base-Base interactions energy: -354.999 where: short stacking energy: -133.437 Base-Backbone interact. energy: 1.320 local terms energy: -136.296918 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 4.873 (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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -606.934242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.934242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292662 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.653 local terms energy: -170.177693 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -601.453120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.453120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.652152 (E_RNA) where: Base-Base interactions energy: -438.323 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.016 local terms energy: -163.313105 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -596.463625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.526273 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.280 local terms energy: -159.678426 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -589.774750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.774750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.157793 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.030 local terms energy: -167.471529 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.606 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: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -586.088107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.088107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424358 (E_RNA) where: Base-Base interactions energy: -431.538 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.002 local terms energy: -155.382435 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.044514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.044514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409626 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.001 local terms energy: -145.115673 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.320 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -575.781434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.238791 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.002 local terms energy: -150.896551 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -48.994 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: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -565.268106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400227 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -159.591 Base-Backbone interact. energy: 0.437 local terms energy: -143.859071 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -550.855542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.320815 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.001 local terms energy: -144.380513 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -488.548916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.548916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.101460 (E_RNA) where: Base-Base interactions energy: -365.029 where: short stacking energy: -133.849 Base-Backbone interact. energy: 2.323 local terms energy: -128.411449 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -609.667805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.949247 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.002 local terms energy: -170.728011 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -52.272 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -603.815118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.067526 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -175.908 Base-Backbone interact. energy: -0.005 local terms energy: -164.246366 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -600.412542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434761 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -167.501 Base-Backbone interact. energy: 0.334 local terms energy: -161.020103 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -590.993298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.598711 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.006 local terms energy: -159.888103 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -579.144323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.144323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522786 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.003 local terms energy: -155.499243 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -589.117520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.591066 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.002 local terms energy: -164.945444 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -577.936110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370852 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -163.612 Base-Backbone interact. energy: 0.085 local terms energy: -155.406982 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -575.669185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855727 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.003 local terms energy: -152.409116 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.602 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: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -554.658143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390872 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.122 local terms energy: -156.067642 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -484.532907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.532907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.079144 (E_RNA) where: Base-Base interactions energy: -360.219 where: short stacking energy: -133.778 Base-Backbone interact. energy: 0.806 local terms energy: -126.665741 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -606.293087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.293087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.834063 (E_RNA) where: Base-Base interactions energy: -444.958 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.001 local terms energy: -161.874956 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -605.685457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838868 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.010 local terms energy: -161.391243 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -595.420986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.590450 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.004 local terms energy: -157.999429 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -589.154788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.296502 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.002 local terms energy: -156.346022 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -582.339214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855501 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.576 local terms energy: -152.925374 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -585.132604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.132604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.385034 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.004 local terms energy: -156.793098 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -570.151915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.225437 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.003 local terms energy: -156.702720 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -556.667574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.667574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.523137 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.005 local terms energy: -141.918424 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -554.637944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.970282 (E_RNA) where: Base-Base interactions energy: -409.965 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.004 local terms energy: -145.000462 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -484.251770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.251770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.262647 (E_RNA) where: Base-Base interactions energy: -355.877 where: short stacking energy: -130.767 Base-Backbone interact. energy: 3.116 local terms energy: -134.957375 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -610.561704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.561704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662495 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -169.962 Base-Backbone interact. energy: 0.032 local terms energy: -170.151551 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -602.832587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.832587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.931111 (E_RNA) where: Base-Base interactions energy: -446.006 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.000 local terms energy: -156.924552 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -600.319586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421057 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.003 local terms energy: -153.236509 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -581.008566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312623 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -170.697 Base-Backbone interact. energy: 0.005 local terms energy: -147.414980 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -584.892987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046776 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.000 local terms energy: -150.097071 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -51.597 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: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -574.780729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.780729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.106346 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.001 local terms energy: -151.234214 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -573.691021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.691021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.641408 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.003 local terms energy: -152.237175 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -566.569438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962588 (E_RNA) where: Base-Base interactions energy: -417.527 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.001 local terms energy: -149.434603 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.923 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -554.532174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.532174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.799252 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.286 local terms energy: -145.096631 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -503.747413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.747413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.112138 (E_RNA) where: Base-Base interactions energy: -387.181 where: short stacking energy: -143.585 Base-Backbone interact. energy: 2.055 local terms energy: -118.985810 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -608.938989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.938989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.049401 (E_RNA) where: Base-Base interactions energy: -450.856 where: short stacking energy: -176.687 Base-Backbone interact. energy: -0.042 local terms energy: -161.537170 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -604.944137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.944137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.337974 (E_RNA) where: Base-Base interactions energy: -447.479 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.000 local terms energy: -157.858455 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -596.789796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233695 (E_RNA) where: Base-Base interactions energy: -447.739 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.002 local terms energy: -149.828156 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -591.072318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343762 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.577 local terms energy: -149.301484 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -46.633 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: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -578.705454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.914269 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.157 local terms energy: -144.662290 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -47.641 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.080705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.080705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.205791 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.002 local terms energy: -151.587573 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -571.326123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084999 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.002 local terms energy: -148.760597 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -50.171 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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -561.139817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.374223 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.052 local terms energy: -140.658245 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -559.247988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.247988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.805568 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.015 local terms energy: -138.463404 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -501.863153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.863153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.951251 (E_RNA) where: Base-Base interactions energy: -375.377 where: short stacking energy: -141.065 Base-Backbone interact. energy: 2.192 local terms energy: -129.765955 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -608.970126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.970126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030032 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.207 local terms energy: -170.271628 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -50.456 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: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -596.654966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754285 (E_RNA) where: Base-Base interactions energy: -439.512 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.005 local terms energy: -159.791299 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -584.968458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.968458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195786 (E_RNA) where: Base-Base interactions energy: -435.722 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.320 local terms energy: -149.361770 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -601.162856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.268119 (E_RNA) where: Base-Base interactions energy: -442.308 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.959419 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -572.791115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.139148 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.001 local terms energy: -145.953788 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -571.122773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.122773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222904 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -161.351 Base-Backbone interact. energy: 0.407 local terms energy: -145.320254 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -569.301919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464319 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.910 local terms energy: -155.135618 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.833 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: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -562.159499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.159499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549964 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.241 local terms energy: -152.355063 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -560.809703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320559 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.001 local terms energy: -138.205484 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -500.243705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.243705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.823411 (E_RNA) where: Base-Base interactions energy: -379.245 where: short stacking energy: -144.117 Base-Backbone interact. energy: 4.205 local terms energy: -125.783920 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -37.744 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -609.338404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.570802 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.004 local terms energy: -166.329586 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -605.442916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.442916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.086746 (E_RNA) where: Base-Base interactions energy: -438.979 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.001 local terms energy: -169.385159 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -590.384880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730869 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.281 local terms energy: -159.304760 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -47.656 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -587.407269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.407269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570336 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.005 local terms energy: -159.211892 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -576.492979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.492979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897650 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.298 local terms energy: -145.690573 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.303 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -567.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.399819 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.240 local terms energy: -145.402790 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -47.631 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -570.261068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549677 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.001 local terms energy: -146.564743 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.523 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -566.980181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.802254 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.052 local terms energy: -148.792204 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -552.260355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.260355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489948 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.007 local terms energy: -139.786960 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -506.028885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.028885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.552434 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.310 local terms energy: -128.465370 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -610.107183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.107183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.485412 (E_RNA) where: Base-Base interactions energy: -443.742 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.001 local terms energy: -171.202957 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -600.669128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.669128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872724 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -165.916 Base-Backbone interact. energy: 0.699 local terms energy: -163.506037 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -609.063071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.063071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.106805 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -176.346 Base-Backbone interact. energy: -0.122 local terms energy: -158.737914 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -51.298 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: 178 Temperature: 1.050000 Total energy: -579.529919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.529919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889816 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.003 local terms energy: -153.941242 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.360 (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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -571.129893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.129893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.652044 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.045 local terms energy: -153.786997 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -47.984 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -566.391868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.391868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.827938 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.008 local terms energy: -148.065381 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -575.290809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808909 (E_RNA) where: Base-Base interactions energy: -412.058 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.001 local terms energy: -163.749873 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.403 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: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -559.453544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.453544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.818730 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.123 local terms energy: -144.560170 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -48.655 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: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -556.851729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.851729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.966315 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.790 local terms energy: -139.136359 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 1.115 (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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -499.933269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.933269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.502918 (E_RNA) where: Base-Base interactions energy: -378.514 where: short stacking energy: -134.564 Base-Backbone interact. energy: 1.110 local terms energy: -123.098657 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -37.462 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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -604.137717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.137717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477787 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.003 local terms energy: -164.780454 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.340 (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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -607.591353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.591353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.653682 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.001 local terms energy: -166.853200 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -594.983048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.983048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203776 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.001 local terms energy: -167.820189 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -584.958770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.958770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166220 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.403 local terms energy: -150.309432 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -581.877628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007299 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.003 local terms energy: -159.366343 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -575.483229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659328 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.000 local terms energy: -149.709281 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -559.372162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.372162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.827504 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.161 local terms energy: -137.492683 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.455 (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: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -559.498524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.498524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758937 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.001 local terms energy: -145.173143 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -46.319 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -552.925554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.925554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.222207 (E_RNA) where: Base-Base interactions energy: -404.083 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.129 local terms energy: -149.010290 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.699 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -518.957284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.957284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.541231 (E_RNA) where: Base-Base interactions energy: -379.740 where: short stacking energy: -141.202 Base-Backbone interact. energy: -0.031 local terms energy: -139.769903 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -608.228324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.228324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.640254 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.008 local terms energy: -173.094851 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -607.441649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.441649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.470358 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.000 local terms energy: -167.384805 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -608.616458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.616458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.761432 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.000 local terms energy: -163.088556 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -590.462162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575733 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.002 local terms energy: -158.328304 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -589.944588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257529 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.158 local terms energy: -155.511206 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -582.062567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.062567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512614 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.000 local terms energy: -152.119892 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -563.101909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.101909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553252 (E_RNA) where: Base-Base interactions energy: -417.733 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.002 local terms energy: -145.818414 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.268 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: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -561.305495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.305495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534064 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.617 local terms energy: -132.786038 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -8.801 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -542.692094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.497336 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.576 local terms energy: -139.001350 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -44.145 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -523.635273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.635273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.927305 (E_RNA) where: Base-Base interactions energy: -398.077 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.152 local terms energy: -125.698541 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -41.706 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -610.897849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.897849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.981861 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.002 local terms energy: -166.003477 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -51.149 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -602.842477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.842477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.011917 (E_RNA) where: Base-Base interactions energy: -439.782 where: short stacking energy: -166.129 Base-Backbone interact. energy: 0.012 local terms energy: -163.241533 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -599.877683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.877683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322560 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.005 local terms energy: -167.699321 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -585.942928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.359551 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.002 local terms energy: -155.653168 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -571.941848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.571861 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.000 local terms energy: -152.309074 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -580.054014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433344 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.005 local terms energy: -155.059924 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -568.994585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.358525 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.000 local terms energy: -152.589533 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.748 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: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -537.624034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.624034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.053368 (E_RNA) where: Base-Base interactions energy: -401.208 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.004 local terms energy: -136.841071 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -543.365686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.365686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620658 (E_RNA) where: Base-Base interactions energy: -399.740 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.001 local terms energy: -144.085260 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -528.253176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.253176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.065734 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -148.745 Base-Backbone interact. energy: 0.406 local terms energy: -128.580090 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -613.302329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.302329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.423581 (E_RNA) where: Base-Base interactions energy: -449.830 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.000 local terms energy: -163.593196 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -594.858517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.858517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.218715 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.020 local terms energy: -164.123935 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.690 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: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -594.784425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098643 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.000 local terms energy: -161.832289 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -581.103819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.103819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275836 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.002 local terms energy: -149.809891 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -582.842332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.842332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095260 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.002 local terms energy: -149.959309 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.902 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: 182 Temperature: 1.150000 Total energy: -591.805905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925691 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.059 local terms energy: -157.122048 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -558.189568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.189568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742148 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -159.644 Base-Backbone interact. energy: 0.948 local terms energy: -145.614280 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -543.226209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.226209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.763944 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.007 local terms energy: -146.761282 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -49.561 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -518.133503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.133503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684263 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -136.526 Base-Backbone interact. energy: 0.707 local terms energy: -136.787850 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -547.863852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.863852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.455521 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.002 local terms energy: -134.720876 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -609.425826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.425826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.745200 (E_RNA) where: Base-Base interactions energy: -444.735 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.040 local terms energy: -164.970397 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.944 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -605.882794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.882794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.137337 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.001 local terms energy: -169.067184 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -603.333929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.333929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.683416 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.156 local terms energy: -161.189455 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -592.074380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235626 (E_RNA) where: Base-Base interactions energy: -438.466 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.239 local terms energy: -153.530490 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -583.637887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.637887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.878783 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.001 local terms energy: -164.153916 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.159 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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -581.385149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.385149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500799 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.005 local terms energy: -144.241576 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.705 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -568.611412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033274 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.004 local terms energy: -146.597433 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -540.722537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.722537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.836531 (E_RNA) where: Base-Base interactions energy: -407.048 where: short stacking energy: -149.285 Base-Backbone interact. energy: 0.230 local terms energy: -134.018277 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -39.382 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -538.909330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.909330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163621 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -154.703 Base-Backbone interact. energy: 2.968 local terms energy: -136.266160 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -555.749160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900096 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.002 local terms energy: -133.367495 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -50.257 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -613.721399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.721399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.103299 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.031 local terms energy: -166.173223 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -604.229854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.229854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.814359 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.001 local terms energy: -162.689307 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -594.268245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.268245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586324 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.001 local terms energy: -160.884108 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -48.614 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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -592.554530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.554530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715989 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.001 local terms energy: -156.065071 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -585.707869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852368 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.001 local terms energy: -152.813700 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -583.321122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.321122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.526346 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.001 local terms energy: -147.567572 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -534.438573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.438573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.947897 (E_RNA) where: Base-Base interactions energy: -391.567 where: short stacking energy: -147.786 Base-Backbone interact. energy: 3.159 local terms energy: -146.539927 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -560.213160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.213160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.592894 (E_RNA) where: Base-Base interactions energy: -409.963 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.001 local terms energy: -150.629373 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -568.223663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.223663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.435322 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.010 local terms energy: -139.207672 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -538.557957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.772915 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -148.751 Base-Backbone interact. energy: 0.403 local terms energy: -143.938883 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -613.941957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.941957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126464 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.000 local terms energy: -176.083233 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -610.793251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.793251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934630 (E_RNA) where: Base-Base interactions energy: -444.821 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.001 local terms energy: -166.192562 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -595.062313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.270865 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.000 local terms energy: -155.628224 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -589.178578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508749 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.011 local terms energy: -157.310255 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -593.415959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.415959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586915 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.002 local terms energy: -156.323587 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.517 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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -577.228822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.430628 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.005 local terms energy: -156.731781 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -510.098992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.098992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.448214 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.008 local terms energy: -130.850162 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -571.334205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.334205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993832 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.211 local terms energy: -161.249201 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.871 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -559.844473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069038 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.001 local terms energy: -140.525092 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -48.568 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: 185 Temperature: 1.350000 Total energy: -540.183435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.183435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.676623 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -159.483 Base-Backbone interact. energy: 0.323 local terms energy: -134.453199 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.204711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.204711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251158 (E_RNA) where: Base-Base interactions energy: -448.410 where: short stacking energy: -175.306 Base-Backbone interact. energy: -0.001 local terms energy: -165.839618 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.058282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.306958 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.639 local terms energy: -168.086503 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -596.206571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.290420 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.001 local terms energy: -156.088229 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.229 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -589.661311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.023016 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.164 local terms energy: -162.016277 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -51.335 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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -583.629445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.629445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997805 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.295 local terms energy: -157.827420 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -579.103092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.458676 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.011 local terms energy: -152.492977 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.659 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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -572.390065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785255 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.123 local terms energy: -149.199066 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -529.961963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.961963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.356680 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.016 local terms energy: -142.533014 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -45.576 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -558.564864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.564864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151011 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.004 local terms energy: -138.374724 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -545.591821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.591821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.050270 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.016 local terms energy: -134.733576 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -611.418060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.418060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.533865 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.005 local terms energy: -163.918908 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -49.002 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -607.331144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.331144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.499573 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.001 local terms energy: -165.058379 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.476 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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -590.697469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.697469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377321 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.007 local terms energy: -161.194637 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.680 (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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -594.565379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793483 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.007 local terms energy: -159.472121 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -582.526294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875889 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.003 local terms energy: -148.412440 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -566.496414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.738399 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.045 local terms energy: -143.439550 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -567.375394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672418 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.003 local terms energy: -143.833434 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -574.730413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.730413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.017451 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.004 local terms energy: -161.159467 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -500.039168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.039168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.593312 (E_RNA) where: Base-Base interactions energy: -376.513 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.247 local terms energy: -138.556891 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 14.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -533.205681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.205681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.595454 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -150.807 Base-Backbone interact. energy: -0.029 local terms energy: -135.090525 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -607.540730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.540730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.723574 (E_RNA) where: Base-Base interactions energy: -449.081 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.002 local terms energy: -158.640215 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.622800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.802410 (E_RNA) where: Base-Base interactions energy: -448.830 where: short stacking energy: -171.140 Base-Backbone interact. energy: 2.424 local terms energy: -156.395938 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.615 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: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -604.553875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.912705 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.004 local terms energy: -168.636716 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -591.689818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849171 (E_RNA) where: Base-Base interactions energy: -432.200 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.001 local terms energy: -159.679721 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -580.993877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.234533 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.164 local terms energy: -151.370415 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -560.723980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.851376 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -159.816 Base-Backbone interact. energy: 3.108 local terms energy: -140.964288 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -48.804 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -574.066652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.540223 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.000 local terms energy: -153.777233 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.695 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -575.247915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.511912 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.003 local terms energy: -152.985092 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -560.831264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.831264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713448 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -159.965 Base-Backbone interact. energy: 0.002 local terms energy: -139.954312 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -493.215825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.215825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.070123 (E_RNA) where: Base-Base interactions energy: -368.865 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.577 local terms energy: -133.529835 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -613.077191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.077191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.384574 (E_RNA) where: Base-Base interactions energy: -451.610 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.002 local terms energy: -161.773342 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.329 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -600.867218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011489 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.000 local terms energy: -160.757103 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -51.775 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -592.904388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263271 (E_RNA) where: Base-Base interactions energy: -441.139 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.026 local terms energy: -152.097895 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -586.782689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.782689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303593 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.001 local terms energy: -155.665139 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -49.692 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: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -582.670676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866524 (E_RNA) where: Base-Base interactions energy: -429.537 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.122 local terms energy: -153.384930 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -578.048620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378098 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -161.083 Base-Backbone interact. energy: 0.064 local terms energy: -150.839413 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -565.672642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.672642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.177922 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.048 local terms energy: -155.751190 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -562.398203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845689 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.008 local terms energy: -146.341539 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -550.160588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.160588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.485948 (E_RNA) where: Base-Base interactions energy: -408.675 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.070 local terms energy: -141.740327 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -492.519171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.519171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.996256 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -134.049 Base-Backbone interact. energy: 0.557 local terms energy: -132.206535 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 6.477 (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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -621.346538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.346538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.548302 (E_RNA) where: Base-Base interactions energy: -446.040 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.000 local terms energy: -175.508195 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -602.299723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.299723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.341407 (E_RNA) where: Base-Base interactions energy: -437.388 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.138 local terms energy: -164.815061 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -596.287590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.287590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.725114 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.002 local terms energy: -161.829289 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.734 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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -582.090532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.090532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454978 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.001 local terms energy: -155.505023 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.507 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -585.900169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.900169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424766 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.165 local terms energy: -152.119591 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -582.224742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.224742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.655457 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.000 local terms energy: -154.870645 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.537 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -562.142004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.142004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.240187 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.005 local terms energy: -134.316937 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -561.373368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568420 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.001 local terms energy: -142.803912 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -47.401 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: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -503.873888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.873888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.683944 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.289 local terms energy: -131.219004 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -533.025598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.025598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.454806 (E_RNA) where: Base-Base interactions energy: -406.317 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.641 local terms energy: -126.497029 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -602.293143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.551415 (E_RNA) where: Base-Base interactions energy: -446.704 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.002 local terms energy: -155.845653 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -614.029576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.029576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.105379 (E_RNA) where: Base-Base interactions energy: -451.277 where: short stacking energy: -175.317 Base-Backbone interact. energy: -0.000 local terms energy: -162.827948 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -595.826786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952081 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.000 local terms energy: -158.848806 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -588.224267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.224267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504697 (E_RNA) where: Base-Base interactions energy: -439.510 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.001 local terms energy: -148.994379 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.003 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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -583.294372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.693078 (E_RNA) where: Base-Base interactions energy: -426.030 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.001 local terms energy: -157.662666 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -562.092751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.583917 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -156.630 Base-Backbone interact. energy: 3.678 local terms energy: -143.246875 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -562.582233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.582233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885037 (E_RNA) where: Base-Base interactions energy: -424.652 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.006 local terms energy: -138.227367 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -512.047124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.047124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.215300 (E_RNA) where: Base-Base interactions energy: -389.498 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.259 local terms energy: -133.571236 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -563.075656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.779058 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.001 local terms energy: -140.133339 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -537.919263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.919263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.496993 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -157.928 Base-Backbone interact. energy: 0.672 local terms energy: -127.552251 where: bonds (distance) C4'-P energy: -1.796 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.993 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: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -611.942863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.942863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.183444 (E_RNA) where: Base-Base interactions energy: -454.669 where: short stacking energy: -179.438 Base-Backbone interact. energy: -0.001 local terms energy: -157.512610 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -601.968121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073914 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.003 local terms energy: -159.967328 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -608.657183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.657183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.229381 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.000 local terms energy: -173.639939 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -52.706 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: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -592.932645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.932645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240165 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -175.438 Base-Backbone interact. energy: -0.001 local terms energy: -155.980331 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -571.125661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.125661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270414 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.010 local terms energy: -150.177853 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -566.867979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298070 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.001 local terms energy: -139.761717 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -50.009 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -571.166578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.268446 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.001 local terms energy: -148.359964 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -520.245081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.245081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986106 (E_RNA) where: Base-Base interactions energy: -396.206 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.079 local terms energy: -133.701262 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 9.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -565.587299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.587299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.789980 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.001 local terms energy: -148.647042 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -546.461947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.461947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.279203 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.030 local terms energy: -135.894720 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -47.727 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -603.049474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284873 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.001 local terms energy: -163.657797 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.728 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: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -614.606129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.606129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.997764 (E_RNA) where: Base-Base interactions energy: -446.762 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.606 local terms energy: -167.629422 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -52.801 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -598.613328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.861133 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.041 local terms energy: -158.912981 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -582.581513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.828353 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.004 local terms energy: -158.010311 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -580.149212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.149212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422197 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.291 local terms energy: -151.866344 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -568.838262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233594 (E_RNA) where: Base-Base interactions energy: -421.061 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.006 local terms energy: -148.166518 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -48.267 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -572.103728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427650 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -146.424180 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -562.726693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.726693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.850653 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.045 local terms energy: -145.421891 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.786 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -513.823868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.823868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.506514 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -148.115 Base-Backbone interact. energy: -0.107 local terms energy: -137.628235 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 11.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -556.418479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.967133 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.016 local terms energy: -134.988579 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -49.385 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: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -611.864040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.050624 (E_RNA) where: Base-Base interactions energy: -448.756 where: short stacking energy: -173.870 Base-Backbone interact. energy: -0.240 local terms energy: -163.053779 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -50.820 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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -598.552221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659939 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.001 local terms energy: -159.256021 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -592.225144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773654 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.003 local terms energy: -158.734260 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -588.228736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.282869 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.001 local terms energy: -161.898112 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.224 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -572.029799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.029799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.332947 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.001 local terms energy: -155.721846 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -572.180227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.180227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600988 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.603 local terms energy: -154.886997 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -581.192102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661777 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.002 local terms energy: -146.824639 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -560.678264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.678264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.980671 (E_RNA) where: Base-Base interactions energy: -415.708 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.005 local terms energy: -145.268141 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -47.790 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -552.948972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.469944 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.002 local terms energy: -153.975995 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -493.110026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.110026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.058236 (E_RNA) where: Base-Base interactions energy: -371.424 where: short stacking energy: -145.987 Base-Backbone interact. energy: -0.003 local terms energy: -129.631067 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 7.948 (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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -608.317138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.317138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.060706 (E_RNA) where: Base-Base interactions energy: -443.251 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.008 local terms energy: -165.801272 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -602.267094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600068 (E_RNA) where: Base-Base interactions energy: -435.540 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.000 local terms energy: -167.059352 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -601.492811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.675891 (E_RNA) where: Base-Base interactions energy: -439.312 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.003 local terms energy: -162.360834 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -593.426348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.490236 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.239 local terms energy: -156.071193 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -582.735401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.735401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.041323 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.004 local terms energy: -159.167000 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -47.486 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -588.865613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.865613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.312339 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.122 local terms energy: -156.974093 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.897 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -563.909530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.909530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.286467 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.012 local terms energy: -144.662993 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -555.432792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.593605 (E_RNA) where: Base-Base interactions energy: -418.690 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.043 local terms energy: -136.860476 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -48.354 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: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -570.032564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.600180 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.018 local terms energy: -155.048267 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -499.179521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.179521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.737899 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.107 local terms energy: -119.977776 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -611.668863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.668863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.724917 (E_RNA) where: Base-Base interactions energy: -441.808 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.002 local terms energy: -169.914672 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -609.411971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.411971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.564326 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.002 local terms energy: -163.615441 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -595.230589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.444375 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.001 local terms energy: -155.633046 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -586.405920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.405920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596994 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.001 local terms energy: -158.159008 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -590.402138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.402138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626242 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.003 local terms energy: -164.037447 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -580.975778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510062 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.001 local terms energy: -158.325472 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -565.028428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101059 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.004 local terms energy: -146.499284 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -566.725575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010562 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.001 local terms energy: -146.462351 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -45.394 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -562.757201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.935844 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.006 local terms energy: -146.482783 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -495.900845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.900845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.976356 (E_RNA) where: Base-Base interactions energy: -379.720 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.077 local terms energy: -126.179774 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 10.076 (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: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -614.680100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.680100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.194943 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.001 local terms energy: -172.825974 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -48.847 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -605.239690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.239690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.300517 (E_RNA) where: Base-Base interactions energy: -437.950 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.001 local terms energy: -167.350343 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -599.503557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.503557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736419 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.157 local terms energy: -163.301509 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -594.048714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.048714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540567 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.001 local terms energy: -162.201034 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -50.408 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: 197 Temperature: 1.100000 Total energy: -574.473205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010276 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.123 local terms energy: -141.741908 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -47.697 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: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -570.087022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.622000 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.005 local terms energy: -155.070193 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -575.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.254282 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.000 local terms energy: -145.744933 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -577.966111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.753245 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.000 local terms energy: -148.697634 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.867 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -552.658829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.658829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976260 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.035 local terms energy: -148.862855 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.877 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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -497.051599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.231335 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -144.548 Base-Backbone interact. energy: -0.045 local terms energy: -127.525238 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -617.209206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.209206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.455755 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.011 local terms energy: -170.848645 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -604.386781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.799226 (E_RNA) where: Base-Base interactions energy: -446.081 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.004 local terms energy: -158.714500 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -597.472083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872955 (E_RNA) where: Base-Base interactions energy: -439.564 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.000 local terms energy: -158.308851 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -591.889957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.889957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500889 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.415 local terms energy: -159.075381 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -583.609373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.716436 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.001 local terms energy: -151.575847 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -573.823305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857285 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.212 local terms energy: -148.515831 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -567.607175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248623 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.001 local terms energy: -160.167852 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -563.709373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.709373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.100507 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.006 local terms energy: -136.713134 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -46.123 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: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -527.993148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.993148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.429750 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -152.248 Base-Backbone interact. energy: -0.027 local terms energy: -148.660278 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -548.325463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.325463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.907639 (E_RNA) where: Base-Base interactions energy: -406.918 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.032 local terms energy: -142.435679 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -616.653098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.653098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.043525 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.001 local terms energy: -174.554650 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -51.983 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: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -604.677058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.677058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131299 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.003 local terms energy: -166.498231 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -599.309687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.309687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715967 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.011 local terms energy: -166.098464 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.031 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -593.007712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478522 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.001 local terms energy: -157.739701 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -587.368147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606168 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.007 local terms energy: -146.425988 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -48.560 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -587.111105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.390181 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.001 local terms energy: -152.398733 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.478 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -575.450647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703610 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.016 local terms energy: -148.171621 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -571.856361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609984 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.001 local terms energy: -146.625295 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -46.876 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -514.004479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.004479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.594496 (E_RNA) where: Base-Base interactions energy: -374.175 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.073 local terms energy: -144.346515 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -532.015608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.015608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.373128 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.181 local terms energy: -146.961002 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -612.432025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.432025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.740627 (E_RNA) where: Base-Base interactions energy: -447.902 where: short stacking energy: -175.999 Base-Backbone interact. energy: -0.001 local terms energy: -166.094641 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -600.289591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.423411 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.003 local terms energy: -164.959410 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -607.082907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.283683 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.001 local terms energy: -168.191929 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -578.153307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.341382 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.002 local terms energy: -146.817602 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -580.514058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.711770 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.002 local terms energy: -153.921284 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.524 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -578.636798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054368 (E_RNA) where: Base-Base interactions energy: -428.509 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.001 local terms energy: -150.544708 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -571.797834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.797834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.968932 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.002 local terms energy: -152.535101 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -550.025628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.533983 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.001 local terms energy: -137.799152 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -523.656956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.187374 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.047 local terms energy: -133.140524 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -506.152370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.152370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.991168 (E_RNA) where: Base-Base interactions energy: -375.907 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.042 local terms energy: -135.042079 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -611.684066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.684066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.972822 (E_RNA) where: Base-Base interactions energy: -441.861 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.076 local terms energy: -170.379411 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -602.831880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935096 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.003 local terms energy: -165.425087 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -50.522 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -594.955715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.955715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.323600 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.011 local terms energy: -164.469706 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -586.796522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.796522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.202506 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.093 local terms energy: -157.909043 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -581.085060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.132036 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.001 local terms energy: -154.212513 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -50.190 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -571.117688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495230 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.023 local terms energy: -144.159459 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -49.742 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -582.573562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.573562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757787 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.322 local terms energy: -161.485135 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -560.227505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.227505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456061 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -159.638 Base-Backbone interact. energy: 0.907 local terms energy: -144.725925 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -547.706015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.706015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.120429 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.012 local terms energy: -143.384015 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -540.568410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.568410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.851359 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.015 local terms energy: -140.429126 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -607.892118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.892118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.422675 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.001 local terms energy: -172.349228 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -602.479043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.479043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680439 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.004 local terms energy: -164.195731 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -603.061253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191522 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.001 local terms energy: -166.778876 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.331 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -591.663704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.663704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062879 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.290 local terms energy: -151.776289 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -46.845 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -590.928248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.928248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092216 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.005 local terms energy: -157.087098 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -51.393 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -570.694897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.141396 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.000 local terms energy: -150.294607 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -47.542 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: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -570.905802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507043 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.000 local terms energy: -151.518476 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -564.117547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.117547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.908172 (E_RNA) where: Base-Base interactions energy: -408.730 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.010 local terms energy: -156.168280 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -550.631059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.631059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400040 (E_RNA) where: Base-Base interactions energy: -410.193 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.001 local terms energy: -141.205799 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -47.469 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -550.606480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.606480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.072412 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.001 local terms energy: -134.228028 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -47.369 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -614.732984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.732984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.846278 (E_RNA) where: Base-Base interactions energy: -444.941 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.002 local terms energy: -170.708280 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -605.072941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.386472 (E_RNA) where: Base-Base interactions energy: -448.606 where: short stacking energy: -173.903 Base-Backbone interact. energy: -0.001 local terms energy: -156.779476 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.225 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -589.016733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.016733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374857 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.010 local terms energy: -156.752954 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -585.261251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.261251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828880 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.533 local terms energy: -157.020873 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -585.218070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701702 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.005 local terms energy: -157.883115 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -571.623464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.623464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953157 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.001 local terms energy: -145.460139 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.809 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -561.507787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898186 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.003 local terms energy: -146.812447 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -549.962334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602343 (E_RNA) where: Base-Base interactions energy: -404.487 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.002 local terms energy: -146.113776 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -563.539753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.539753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920103 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.001 local terms energy: -153.949951 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -549.590816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941745 (E_RNA) where: Base-Base interactions energy: -409.807 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.001 local terms energy: -140.132977 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -48.944 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: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -612.886143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.886143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.983131 (E_RNA) where: Base-Base interactions energy: -455.292 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.361 local terms energy: -158.648622 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -604.781178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.781178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.028496 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.043 local terms energy: -168.641970 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.315 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -594.430577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683336 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.023 local terms energy: -154.510924 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.083 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: 204 Temperature: 1.050000 Total energy: -580.987199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.987199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323077 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.009 local terms energy: -153.498701 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -583.628274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.628274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054381 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.006 local terms energy: -154.114184 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.729 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -571.261295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.261295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.760671 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.301 local terms energy: -145.113174 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -559.737232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107310 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.012 local terms energy: -142.982166 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -555.417488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.417488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.740678 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.004 local terms energy: -151.751370 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -553.963765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.168113 (E_RNA) where: Base-Base interactions energy: -407.824 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.003 local terms energy: -146.341133 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -543.118348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.118348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.225592 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.004 local terms energy: -142.916765 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -609.149988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.149988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.201176 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.004 local terms energy: -166.657823 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -600.845355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.845355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984121 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.000 local terms energy: -160.516913 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -603.021659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.021659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102612 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.122 local terms energy: -158.706188 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.509 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: 205 Temperature: 1.050000 Total energy: -580.359687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455090 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.002 local terms energy: -150.091002 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -45.994 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -581.781409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.781409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957622 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.000 local terms energy: -151.764797 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -573.460704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.725943 (E_RNA) where: Base-Base interactions energy: -415.551 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.002 local terms energy: -158.172816 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -563.029315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259633 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.005 local terms energy: -138.734097 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -549.176417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.460081 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.010 local terms energy: -140.219281 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -547.618646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.618646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832436 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.003 local terms energy: -151.947575 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -552.839728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.839728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.204158 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.009 local terms energy: -144.975409 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -49.593 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: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -617.618287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.618287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.705672 (E_RNA) where: Base-Base interactions energy: -449.005 where: short stacking energy: -176.388 Base-Backbone interact. energy: -0.002 local terms energy: -168.698445 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -53.060 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -596.866419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.866419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.126865 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.292 local terms energy: -156.485441 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -594.212714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783900 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.122 local terms energy: -163.622917 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.079 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -568.647792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.647792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212548 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.033 local terms energy: -143.481721 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -581.731888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185390 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.001 local terms energy: -145.422424 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -574.607501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.607501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940599 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.001 local terms energy: -155.461456 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -567.050362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960039 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.167 local terms energy: -153.973052 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -554.853449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.853449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431412 (E_RNA) where: Base-Base interactions energy: -421.766 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.293 local terms energy: -133.371795 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -48.698 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -545.223032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.223032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.069735 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.001 local terms energy: -143.036669 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -541.071697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.071697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.788507 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -148.679 Base-Backbone interact. energy: 0.356 local terms energy: -137.596344 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -612.442696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.442696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.515996 (E_RNA) where: Base-Base interactions energy: -445.987 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.011 local terms energy: -167.788036 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -601.774052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.917373 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.338879 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -587.167849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.167849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.398411 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.124 local terms energy: -153.450207 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -591.000874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.000874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276813 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.003 local terms energy: -159.666593 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.526 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: 207 Temperature: 1.100000 Total energy: -570.105965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.105965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896571 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.003 local terms energy: -148.038607 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -585.265568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.760059 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.001 local terms energy: -161.912652 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -567.996168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.996168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.576356 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -159.363 Base-Backbone interact. energy: 0.792 local terms energy: -151.322027 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.432 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: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -560.278631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.278631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.473477 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.003 local terms energy: -134.206287 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -49.037 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -549.554521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.554521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.845261 (E_RNA) where: Base-Base interactions energy: -397.949 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.001 local terms energy: -151.895999 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -540.678016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.678016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.194420 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.001 local terms energy: -143.914684 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -609.356409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.356409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.555239 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.001 local terms energy: -170.147014 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -48.634 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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -596.913371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190883 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -172.901 Base-Backbone interact. energy: 0.154 local terms energy: -153.925601 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.553 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -596.688162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.688162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.912327 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.001 local terms energy: -155.230262 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -586.361527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745393 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.002 local terms energy: -158.735686 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -584.620107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.979665 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.281 local terms energy: -154.863193 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -577.058955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.058955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.189584 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.005 local terms energy: -150.862141 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -572.898093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.242531 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.239 local terms energy: -146.785467 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -48.931 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -553.642377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.642377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.013267 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.016 local terms energy: -148.060434 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -551.325775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.325775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.109803 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.014 local terms energy: -145.849047 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -559.752097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.752097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866586 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.122 local terms energy: -143.696790 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.464 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.954477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.965104 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -163.936282 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.081 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -601.619161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.619161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681665 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.000 local terms energy: -158.030260 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.358 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: 209 Temperature: 1.000000 Total energy: -594.055672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.055672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392860 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.242 local terms energy: -167.404783 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.209 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -593.609579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.816716 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.001 local terms energy: -164.276943 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -581.516305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.563725 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.026 local terms energy: -152.763782 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -47.314 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: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -570.670377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.670377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990673 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.864 local terms energy: -144.418399 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -560.548618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.548618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.166579 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.010 local terms energy: -151.866615 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -553.195540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.195540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454487 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.477 local terms energy: -134.081970 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -561.698724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.698724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.847522 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -155.772 Base-Backbone interact. energy: 1.662 local terms energy: -145.831148 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -545.107536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.107536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.303481 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.007 local terms energy: -142.482684 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -49.472 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: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -610.497854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.497854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.587141 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.001 local terms energy: -169.725955 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -605.484483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.484483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.924443 (E_RNA) where: Base-Base interactions energy: -444.945 where: short stacking energy: -174.256 Base-Backbone interact. energy: -0.156 local terms energy: -160.823051 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -603.843836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.843836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140985 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.041 local terms energy: -159.667291 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -585.350365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644977 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.003 local terms energy: -154.764798 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.199 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -584.285190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.285190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382048 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.008 local terms energy: -152.415945 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.279 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: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -576.529685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717542 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.005 local terms energy: -154.458684 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -555.221803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.221803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522096 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.007 local terms energy: -140.368214 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -552.771055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.771055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.106364 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.019 local terms energy: -144.755077 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -576.500141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.500141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813431 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.001 local terms energy: -150.412364 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -553.284081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.284081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.782247 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.001 local terms energy: -141.512596 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -46.776 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: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -614.311338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.311338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.421580 (E_RNA) where: Base-Base interactions energy: -445.997 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.001 local terms energy: -168.424107 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -603.966690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.966690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.254312 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.012 local terms energy: -164.895011 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -600.962524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.632415 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.575 local terms energy: -159.214785 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -594.191939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.191939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671766 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.007 local terms energy: -157.505915 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -52.004 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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -590.628539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957036 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.123 local terms energy: -163.334800 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -574.430713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.430713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911084 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.002 local terms energy: -146.779362 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -567.796056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.796056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997926 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.006 local terms energy: -145.102124 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -560.081240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.386865 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.292 local terms energy: -147.868894 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -555.246555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.467321 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.276 local terms energy: -139.893436 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -538.706900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.706900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.033286 (E_RNA) where: Base-Base interactions energy: -395.164 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.001 local terms energy: -143.868165 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -613.634690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.634690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.825457 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -173.676 Base-Backbone interact. energy: -0.001 local terms energy: -166.481657 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -51.318 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -608.480211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.480211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575555 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.001 local terms energy: -160.071104 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.627 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -595.884380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.428242 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.002 local terms energy: -161.123856 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -592.076481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402634 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.361 local terms energy: -162.393946 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -563.845575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.845575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190408 (E_RNA) where: Base-Base interactions energy: -416.042 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.088 local terms energy: -148.059554 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -579.418640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.418640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.684428 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.000 local terms energy: -150.384229 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -566.966885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293723 (E_RNA) where: Base-Base interactions energy: -415.549 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.043 local terms energy: -151.702464 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.468 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -572.266141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.784635 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.007 local terms energy: -145.839241 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -560.872086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.872086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.102474 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.003 local terms energy: -140.103475 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -47.066 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: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -550.782289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.782289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.067720 (E_RNA) where: Base-Base interactions energy: -414.397 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.002 local terms energy: -136.668284 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -617.029673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.029673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.207211 (E_RNA) where: Base-Base interactions energy: -447.645 where: short stacking energy: -175.907 Base-Backbone interact. energy: -0.001 local terms energy: -169.561195 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -52.025 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -604.253203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.640731 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.001 local terms energy: -172.675652 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -596.168732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.168732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451674 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.308 local terms energy: -163.683946 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -595.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391247 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.002 local terms energy: -161.052263 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -574.604769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878106 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.038 local terms energy: -150.808106 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -579.320792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.320792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547448 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.004 local terms energy: -152.057573 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -47.747 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -567.388619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843477 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.001 local terms energy: -154.313096 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -566.803803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.803803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.249718 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.124 local terms energy: -150.463025 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -562.313016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.313016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.625430 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.001 local terms energy: -148.964269 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.312 (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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -540.691721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.691721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.478876 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.017 local terms energy: -142.985732 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -46.916 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.008013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.008013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.117737 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.000 local terms energy: -162.654379 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -605.073355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.073355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.415514 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.279 local terms energy: -168.492689 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -595.812580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.812580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.849428 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.033 local terms energy: -158.349036 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -586.432183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630138 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -163.787 Base-Backbone interact. energy: 0.003 local terms energy: -162.924202 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -50.685 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -572.326970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823985 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.002 local terms energy: -152.203459 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -579.108513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.108513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193551 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.003 local terms energy: -160.826185 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -566.869994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.001559 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.013 local terms energy: -152.832512 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.344 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -573.200551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688757 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.001 local terms energy: -149.175858 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -558.925319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.925319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.117737 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -156.407 Base-Backbone interact. energy: 0.890 local terms energy: -141.901271 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -554.201128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.491355 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.007 local terms energy: -135.160670 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -608.764458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.764458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872929 (E_RNA) where: Base-Base interactions energy: -445.667 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.004 local terms energy: -163.201515 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -53.257 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -604.772093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.851982 (E_RNA) where: Base-Base interactions energy: -446.923 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.000 local terms energy: -157.928959 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -600.463812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.463812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570529 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.009 local terms energy: -168.234829 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -585.720277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843757 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.044 local terms energy: -160.343805 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.750 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -584.504006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756423 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.002 local terms energy: -159.015630 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -574.703267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.703267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.905261 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.000 local terms energy: -161.817311 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -571.773460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.773460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393228 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.001 local terms energy: -144.539341 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -48.755 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -555.297360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.297360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.851287 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.001 local terms energy: -141.624663 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -49.176 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -554.114053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.114053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748216 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.001 local terms energy: -141.556131 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -546.927406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.927406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.231839 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.001 local terms energy: -137.009600 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -610.819848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.819848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.200332 (E_RNA) where: Base-Base interactions energy: -450.766 where: short stacking energy: -176.419 Base-Backbone interact. energy: -0.001 local terms energy: -160.433989 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -596.364228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.586444 (E_RNA) where: Base-Base interactions energy: -439.347 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.006 local terms energy: -157.233885 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.221 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -592.926438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270974 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.575 local terms energy: -152.023299 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -592.531324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.531324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.712689 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.022 local terms energy: -159.903015 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -575.228430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472660 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.001 local terms energy: -152.650089 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.055 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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -570.711025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.711025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209199 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.001 local terms energy: -143.269550 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -568.746797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888863 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.003 local terms energy: -155.963673 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -571.456272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834223 (E_RNA) where: Base-Base interactions energy: -419.445 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.045 local terms energy: -152.343677 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -568.235949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.235949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710622 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.004 local terms energy: -152.172016 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -521.508635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.508635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.634138 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.037 local terms energy: -128.140625 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.214973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.214973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.622265 (E_RNA) where: Base-Base interactions energy: -445.558 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.024 local terms energy: -165.039587 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -606.291241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.291241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604414 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.007 local terms energy: -162.374971 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.446 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: 217 Temperature: 1.000000 Total energy: -589.838046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.838046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.872563 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -155.166404 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -50.587 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -590.612504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.149224 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.000 local terms energy: -154.750257 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -50.602 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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -577.033871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.845335 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.155 local terms energy: -158.192442 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -573.083334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524936 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.009 local terms energy: -146.134645 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -563.858682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357059 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.003 local terms energy: -142.451874 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -569.299293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.299293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.447659 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.238 local terms energy: -140.373881 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.196 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: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -550.357603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739880 (E_RNA) where: Base-Base interactions energy: -399.863 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.001 local terms energy: -150.875964 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -522.932423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.932423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.086664 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -147.723 Base-Backbone interact. energy: -0.069 local terms energy: -122.848176 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.578060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.578060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.740210 (E_RNA) where: Base-Base interactions energy: -449.870 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.004 local terms energy: -159.865598 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.433 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -612.494465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.494465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.711788 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.003 local terms energy: -170.971468 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.944 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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -595.386061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860854 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.005 local terms energy: -155.856698 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.558893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.768989 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.001 local terms energy: -155.631769 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -579.197672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.197672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508226 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.252 local terms energy: -158.007358 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -569.164053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.164053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437051 (E_RNA) where: Base-Base interactions energy: -424.460 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.042 local terms energy: -144.934580 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -571.248626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400748 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.001 local terms energy: -147.660973 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -549.176709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.709559 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.001 local terms energy: -144.014722 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -552.613291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.613291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714762 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -135.738602 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -537.926835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.926835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.720282 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.032 local terms energy: -146.659885 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -47.885 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -607.418221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.418221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784145 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.001 local terms energy: -164.264461 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -605.153329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.431274 (E_RNA) where: Base-Base interactions energy: -446.243 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.240 local terms energy: -158.947728 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -49.171 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -597.990986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106056 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.001 local terms energy: -166.676418 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.286 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -586.454643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064479 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.281 local terms energy: -153.748693 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -585.011814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227919 (E_RNA) where: Base-Base interactions energy: -422.035 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.012 local terms energy: -163.180812 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -581.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301363 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.003 local terms energy: -145.814016 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -550.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.121381 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.007 local terms energy: -136.171533 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -47.884 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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -550.528965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.528965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170441 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.173 local terms energy: -140.233887 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -553.438013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.778780 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.011 local terms energy: -146.381976 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -48.234 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: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -538.769971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.769971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.500393 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.011 local terms energy: -137.432959 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -49.404 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -617.267331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.267331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.575317 (E_RNA) where: Base-Base interactions energy: -452.645 where: short stacking energy: -180.148 Base-Backbone interact. energy: -0.002 local terms energy: -164.927818 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.858318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.858318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024905 (E_RNA) where: Base-Base interactions energy: -445.470 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.000 local terms energy: -154.554028 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -591.945889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079347 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.042 local terms energy: -149.825189 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -585.959831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437347 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.007 local terms energy: -151.951927 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -579.041407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.041407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.247053 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.001 local terms energy: -162.598123 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -584.027571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.027571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.253618 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.002 local terms energy: -155.280703 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -51.319 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -563.430630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925280 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.042 local terms energy: -143.047772 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -550.704500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.704500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.370881 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.003 local terms energy: -134.869519 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -543.616442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.616442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226388 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.010 local terms energy: -141.206357 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -46.123 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: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -549.544187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.544187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.455095 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.001 local terms energy: -139.412551 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -49.738 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -612.577424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.577424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.796768 (E_RNA) where: Base-Base interactions energy: -445.772 where: short stacking energy: -174.955 Base-Backbone interact. energy: -0.290 local terms energy: -166.735085 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -51.266 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: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -607.079910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.079910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.167901 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.043 local terms energy: -165.908721 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.505 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -601.509185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.509185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.709494 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -173.328 Base-Backbone interact. energy: -0.001 local terms energy: -161.314975 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -584.943691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.416180 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.002 local terms energy: -153.046455 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -577.058275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.058275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.423329 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.020 local terms energy: -150.553866 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -570.131123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.251462 (E_RNA) where: Base-Base interactions energy: -420.436 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.019 local terms energy: -149.796921 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -46.465 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -575.480868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775798 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.306 local terms energy: -151.848911 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -552.297330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.297330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.846352 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.002 local terms energy: -144.445181 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -557.946612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.946612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.343566 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.002 local terms energy: -143.109066 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -47.233 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: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -551.745399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.745399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131285 (E_RNA) where: Base-Base interactions energy: -403.055 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.412 local terms energy: -148.664004 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -607.918808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.114309 (E_RNA) where: Base-Base interactions energy: -450.559 where: short stacking energy: -178.647 Base-Backbone interact. energy: -0.239 local terms energy: -157.316491 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.825640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.825640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104123 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.001 local terms energy: -165.231045 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -50.714 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -592.230059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.352546 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.384 local terms energy: -156.932428 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -585.861875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.272890 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.001 local terms energy: -156.228232 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -582.649203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.987861 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.005 local terms energy: -155.902945 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -580.686906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.686906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927239 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.246 local terms energy: -146.355137 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -565.194614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.194614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.448383 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.002 local terms energy: -149.419852 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -571.772352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.772352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874735 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.001 local terms energy: -151.216879 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -563.621533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.621533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.061718 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.001 local terms energy: -143.547310 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -539.017172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.017172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.770369 (E_RNA) where: Base-Base interactions energy: -404.491 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.026 local terms energy: -135.253156 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.367741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.367741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.735007 (E_RNA) where: Base-Base interactions energy: -445.075 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.001 local terms energy: -161.659224 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -51.140 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: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -599.061416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.061416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.260217 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.002 local terms energy: -168.057526 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -50.117 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: 223 Temperature: 1.000000 Total energy: -600.265407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348931 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.001 local terms energy: -153.957042 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -50.634 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: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -595.165508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.498004 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.000 local terms energy: -167.982014 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -581.104392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.104392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.482618 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.002 local terms energy: -155.404389 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -586.599565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.025826 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.000 local terms energy: -149.577873 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -558.752640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.002235 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.001 local terms energy: -148.077392 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -49.819 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -563.365769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563748 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.010 local terms energy: -152.947340 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -51.166 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: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -568.109226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.109226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.409254 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.184 local terms energy: -146.571596 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -550.171621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.171621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640604 (E_RNA) where: Base-Base interactions energy: -407.745 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.046 local terms energy: -142.850210 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -609.517311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.517311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.697005 (E_RNA) where: Base-Base interactions energy: -445.426 where: short stacking energy: -173.598 Base-Backbone interact. energy: -0.005 local terms energy: -164.265883 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -52.208 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: 224 Temperature: 0.950000 Total energy: -609.539455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.636361 (E_RNA) where: Base-Base interactions energy: -451.348 where: short stacking energy: -177.368 Base-Backbone interact. energy: -0.156 local terms energy: -158.132153 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -608.223460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.223460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.283070 (E_RNA) where: Base-Base interactions energy: -444.807 where: short stacking energy: -173.774 Base-Backbone interact. energy: -0.002 local terms energy: -163.612296 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -592.439137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739907 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.000 local terms energy: -160.729496 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -589.053897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.053897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272448 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.002 local terms energy: -167.404210 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -576.763755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.046776 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.002 local terms energy: -148.474379 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -561.668852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.271438 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.001 local terms energy: -144.641438 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -48.754 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: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -569.963309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.963309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165672 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.026 local terms energy: -150.437222 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -551.458174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.458174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134738 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.014 local terms energy: -148.786149 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -48.743 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -534.109278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.109278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.428218 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.011 local terms energy: -132.259173 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -601.376669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.376669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506438 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.002 local terms energy: -167.280283 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -602.934017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235665 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.292 local terms energy: -164.403180 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -593.105550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.105550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713101 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.001 local terms energy: -164.671239 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -601.981131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.981131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.141253 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.001 local terms energy: -167.146491 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -574.466675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.466675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.835431 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.001 local terms energy: -145.567030 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -48.756 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -572.189535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059784 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.131 local terms energy: -146.119059 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.133 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -590.474731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748041 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.000 local terms energy: -156.517657 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -560.806489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.059841 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.211 local terms energy: -154.835655 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -47.910 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -563.086296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.086296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.113866 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.002 local terms energy: -145.476746 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -549.627837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.687389 (E_RNA) where: Base-Base interactions energy: -411.989 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.001 local terms energy: -138.697172 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 1.060 (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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -604.860671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.860671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054924 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.016 local terms energy: -164.111520 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -609.097449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.097449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.437924 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.413 local terms energy: -163.509887 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -591.609189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076999 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.003 local terms energy: -168.197433 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -590.974910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.974910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595045 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.004 local terms energy: -155.460869 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.656 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: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -587.433071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.433071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710475 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.001 local terms energy: -154.892794 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -567.876887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.876887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.666611 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.006 local terms energy: -153.118452 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.642 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -562.375127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.375127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143216 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.002 local terms energy: -146.232058 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.262 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -569.017444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.647596 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -162.727 Base-Backbone interact. energy: 0.015 local terms energy: -149.766473 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -49.531 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: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -565.280149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.280149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421365 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.010 local terms energy: -137.474256 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -48.779 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: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -532.388672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.388672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.635510 (E_RNA) where: Base-Base interactions energy: -388.147 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.003 local terms energy: -144.486445 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -608.472482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.472482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.650866 (E_RNA) where: Base-Base interactions energy: -440.052 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.003 local terms energy: -168.595681 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -53.272 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -597.531670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772062 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.006 local terms energy: -157.361236 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -49.499 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: 227 Temperature: 1.000000 Total energy: -595.263291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612283 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.001 local terms energy: -169.315089 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -598.822408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971414 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.124 local terms energy: -158.593179 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -597.159412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.159412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420760 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.004 local terms energy: -157.868750 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -580.974932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207578 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.157 local terms energy: -149.561569 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.132 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: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -568.546012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.546012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.857540 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.411 local terms energy: -140.349041 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -560.913284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.913284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.457920 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.011 local terms energy: -141.948657 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -550.838089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.838089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.511926 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.003 local terms energy: -139.170731 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -544.524195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.524195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754717 (E_RNA) where: Base-Base interactions energy: -409.428 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.006 local terms energy: -135.321066 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -48.882 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -609.000510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.000510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.248882 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.001 local terms energy: -161.739632 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -603.154512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.323617 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.161 local terms energy: -167.548698 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -605.808322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.808322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925733 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.042 local terms energy: -168.843378 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -596.359174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.507091 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.001 local terms energy: -162.258114 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -578.626565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.626565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824675 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.010 local terms energy: -155.929470 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.207 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -574.360644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.640826 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.160 local terms energy: -156.684495 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -578.153955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441468 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.000 local terms energy: -156.489664 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.317 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -562.557799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.557799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742240 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.023 local terms energy: -147.204032 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -550.711433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.020339 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.241 local terms energy: -143.705873 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -49.480 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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -537.074032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.074032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.197186 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.114 local terms energy: -135.747119 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -45.461 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: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -618.445516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.445516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.554833 (E_RNA) where: Base-Base interactions energy: -451.898 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.003 local terms energy: -166.653598 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.666 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: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -605.677672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071245 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.003 local terms energy: -166.288082 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.388 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -594.256023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.256023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569216 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.001 local terms energy: -166.252194 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -590.965451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043399 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.001 local terms energy: -150.059246 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.285 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -579.818567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.141289 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.000 local terms energy: -151.258544 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -574.009588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368134 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.005 local terms energy: -153.296528 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -48.830 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -558.363022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834782 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.158 local terms energy: -145.157476 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -561.382313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766813 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.002 local terms energy: -142.651192 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -553.448669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.739085 (E_RNA) where: Base-Base interactions energy: -412.232 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.014 local terms energy: -141.493431 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.078 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -545.983536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.494727 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.002 local terms energy: -141.942090 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -608.577488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.577488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.912085 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.000 local terms energy: -172.153537 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -612.523089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.668954 (E_RNA) where: Base-Base interactions energy: -446.297 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.001 local terms energy: -166.716808 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -594.024644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050920 (E_RNA) where: Base-Base interactions energy: -448.556 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.000 local terms energy: -145.494712 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -587.752268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188438 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.001 local terms energy: -152.155026 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.306 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: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -582.037068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166119 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.001 local terms energy: -146.242184 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -559.921301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.921301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.190248 (E_RNA) where: Base-Base interactions energy: -420.514 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.002 local terms energy: -139.700108 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -563.831856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.831856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.969368 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -163.226 Base-Backbone interact. energy: 1.126 local terms energy: -144.154443 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -50.378 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -562.173045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.173045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.255832 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.169 local terms energy: -150.599429 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -50.863 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: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -555.269756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.394447 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.240 local terms energy: -134.155157 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -535.579091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.666873 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.018 local terms energy: -130.227512 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -46.450 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -607.671701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.671701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824925 (E_RNA) where: Base-Base interactions energy: -443.161 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.002 local terms energy: -164.661887 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -50.537 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: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -608.410692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.677815 (E_RNA) where: Base-Base interactions energy: -442.653 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.000 local terms energy: -166.024246 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -604.863412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.863412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.910276 (E_RNA) where: Base-Base interactions energy: -444.994 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.002 local terms energy: -159.913881 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -592.745250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.963838 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.005 local terms energy: -159.549289 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -583.553112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.553112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185365 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.123 local terms energy: -155.870779 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.498 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: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -584.659264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229403 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.001 local terms energy: -143.859627 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.490 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: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -553.847348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.054322 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.031 local terms energy: -141.591746 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -558.905500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.346861 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.054 local terms energy: -140.456138 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.470 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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -550.273234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.273234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683197 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.172 local terms energy: -138.140278 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -540.605213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.605213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.357925 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.259 local terms energy: -134.881207 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -620.024904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.024904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.167668 (E_RNA) where: Base-Base interactions energy: -455.153 where: short stacking energy: -178.734 Base-Backbone interact. energy: -0.001 local terms energy: -165.013310 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -601.858256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.232347 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.002 local terms energy: -156.892907 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -588.511147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.208152 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.001 local terms energy: -151.123492 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.273 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: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -592.675455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.919977 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.001 local terms energy: -163.378627 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -570.551901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.551901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978106 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.001 local terms energy: -142.458412 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.476 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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -577.970421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.356694 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.001 local terms energy: -152.996317 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -573.111315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.420483 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.009 local terms energy: -144.082500 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.587 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: 232 Temperature: 1.250000 Total energy: -554.383489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.383489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.813800 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.000 local terms energy: -147.337055 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -555.666498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.666498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026787 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.003 local terms energy: -144.856378 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -542.174830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.576769 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.079 local terms energy: -126.132395 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -617.552791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.552791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.649367 (E_RNA) where: Base-Base interactions energy: -446.113 where: short stacking energy: -178.045 Base-Backbone interact. energy: -0.001 local terms energy: -171.535454 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -606.353891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.723100 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.000 local terms energy: -171.398284 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -48.009 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -588.569276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919092 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.089 local terms energy: -157.961693 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.920 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -580.557929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.557929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.876705 (E_RNA) where: Base-Base interactions energy: -432.963 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.042 local terms energy: -147.872668 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.029 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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -581.496076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075198 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.001 local terms energy: -154.418549 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -575.175957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.175957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.400103 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.001 local terms energy: -152.580669 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -571.357116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.357116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.807785 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.001 local terms energy: -152.848711 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.470 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -553.019447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.019447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.089894 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.003 local terms energy: -134.563409 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.734 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: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -552.711763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.711763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.975094 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.002 local terms energy: -135.319321 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -48.291 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -560.292076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.292076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.999805 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.144 local terms energy: -144.958158 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -46.794 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -614.484132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.484132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.841368 (E_RNA) where: Base-Base interactions energy: -442.771 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.002 local terms energy: -172.068515 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -607.712844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.712844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077287 (E_RNA) where: Base-Base interactions energy: -446.896 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.002 local terms energy: -161.179802 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -583.834014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303237 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.042 local terms energy: -153.644302 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -48.683 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -590.024070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160073 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.004 local terms energy: -158.595863 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -591.692054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796833 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.130 local terms energy: -164.066385 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -577.283474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667597 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.001 local terms energy: -150.418921 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.866 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: 234 Temperature: 1.200000 Total energy: -571.155963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.511281 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.001 local terms energy: -155.208486 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -557.596652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.596652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171317 (E_RNA) where: Base-Base interactions energy: -405.026 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.008 local terms energy: -153.138121 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -555.777143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235496 (E_RNA) where: Base-Base interactions energy: -413.170 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.280 local terms energy: -142.785192 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -46.899 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: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -525.963392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.963392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.375700 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -147.918 Base-Backbone interact. energy: 0.029 local terms energy: -124.918193 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -611.069203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.069203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070563 (E_RNA) where: Base-Base interactions energy: -453.953 where: short stacking energy: -177.721 Base-Backbone interact. energy: -0.001 local terms energy: -157.116753 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -608.000909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.202760 (E_RNA) where: Base-Base interactions energy: -446.907 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.588 local terms energy: -160.707686 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.711 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -599.234874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.234874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.628641 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.239 local terms energy: -162.421079 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -50.336 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -591.615619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949734 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -169.525 Base-Backbone interact. energy: 0.852 local terms energy: -157.924481 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -590.966509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.260084 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.042 local terms energy: -156.495069 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -51.413 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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -581.875349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.875349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236348 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.241 local terms energy: -151.636486 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -564.932316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.932316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.567471 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.001 local terms energy: -146.801111 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -556.187863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.187863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.574558 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.001 local terms energy: -134.984450 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -546.382209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.382209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.791330 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -158.017 Base-Backbone interact. energy: 0.246 local terms energy: -143.132913 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -536.090852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.090852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.446131 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -151.024 Base-Backbone interact. energy: 2.605 local terms energy: -135.100543 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -610.156816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.156816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.508557 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.003 local terms energy: -171.783903 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -605.474810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.474810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.808158 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.122 local terms energy: -165.512170 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -596.671320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.671320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732285 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.001 local terms energy: -161.725472 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -593.382902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.477793 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.002 local terms energy: -155.007117 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -590.408547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758292 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.031 local terms energy: -156.380908 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -574.839070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.839070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.020166 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.002 local terms energy: -141.769194 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -47.143 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: 236 Temperature: 1.200000 Total energy: -562.343950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.343950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.933390 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.002 local terms energy: -144.926958 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -564.867244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.867244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.032153 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.002 local terms energy: -149.712929 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -545.207894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.207894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.849477 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.003 local terms energy: -144.557133 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.783 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -570.747207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452138 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.128 local terms energy: -151.653280 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -611.766064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.983020 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.122 local terms energy: -167.923484 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -598.702734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.805677 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.009 local terms energy: -163.212368 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -599.808185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.808185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.973801 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.000 local terms energy: -155.912436 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -601.762551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.909725 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.123 local terms energy: -157.029121 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -581.607818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906896 (E_RNA) where: Base-Base interactions energy: -437.716 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.002 local terms energy: -146.936454 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -581.687553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054458 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.002 local terms energy: -148.674607 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -573.184139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.776484 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -167.146 Base-Backbone interact. energy: 1.087 local terms energy: -162.534733 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -554.557167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.557167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936107 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -155.310 Base-Backbone interact. energy: 0.172 local terms energy: -143.056195 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -573.612410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905803 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.279 local terms energy: -152.687929 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.347 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: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -535.026562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.609544 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.175 local terms energy: -131.833991 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -47.001 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -612.761316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.761316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.049333 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.012 local terms energy: -176.072585 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -597.115344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.115344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457283 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.259 local terms energy: -160.494497 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -596.309004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.309004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.570540 (E_RNA) where: Base-Base interactions energy: -433.973 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.006 local terms energy: -162.591338 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -592.647195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854055 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.004 local terms energy: -163.260879 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -580.281639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580609 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.075 local terms energy: -148.478698 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -576.584043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.584043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.797017 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.244 local terms energy: -151.028319 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.287 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: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -567.947235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.148266 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.002 local terms energy: -141.872766 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -552.740358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.740358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.173381 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.004 local terms energy: -139.029751 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -553.515487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.515487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.857224 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.001 local terms energy: -143.102063 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -549.022764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.022764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.793524 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.001 local terms energy: -138.944951 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -45.746 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -611.790574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.790574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.923675 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.001 local terms energy: -173.214878 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -607.015712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.015712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.111834 (E_RNA) where: Base-Base interactions energy: -445.484 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.000 local terms energy: -161.627956 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -589.836023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.836023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098657 (E_RNA) where: Base-Base interactions energy: -443.140 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.002 local terms energy: -146.956566 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -585.493139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.704782 (E_RNA) where: Base-Base interactions energy: -430.245 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.001 local terms energy: -155.458995 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -583.030355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291793 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.001 local terms energy: -154.140617 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -572.352530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570897 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -158.986 Base-Backbone interact. energy: 0.752 local terms energy: -156.451082 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -576.542544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661175 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.276 local terms energy: -148.445003 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.707 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -565.268363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801961 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.041 local terms energy: -149.348412 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -561.928377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.678547 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.030 local terms energy: -150.424777 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -547.274677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.274677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628577 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.001 local terms energy: -125.979922 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -46.094 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -608.051335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.051335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.140176 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -175.380 Base-Backbone interact. energy: -0.591 local terms energy: -161.660245 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -602.246025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445610 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.000 local terms energy: -167.263009 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -589.033518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195346 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.001 local terms energy: -154.761277 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -584.356602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732022 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.061 local terms energy: -153.218249 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -581.232816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.611531 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.012 local terms energy: -155.454190 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.369 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -573.323602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.323602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429136 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.001 local terms energy: -144.618318 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -570.835532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.835532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.216469 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.001 local terms energy: -156.887571 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -567.360790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.360790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.623666 (E_RNA) where: Base-Base interactions energy: -417.893 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.001 local terms energy: -149.729525 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -559.490497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.490497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.791467 (E_RNA) where: Base-Base interactions energy: -410.311 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.001 local terms energy: -149.479211 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -48.725 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -550.896465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.754685 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -159.387 Base-Backbone interact. energy: 1.441 local terms energy: -141.541863 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -610.337970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.337970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.459070 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.001 local terms energy: -163.495222 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -603.714527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.000142 (E_RNA) where: Base-Base interactions energy: -448.909 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.041 local terms energy: -155.049376 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.984 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -598.558931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.558931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.635726 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.280 local terms energy: -156.128246 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -591.328583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494689 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.044 local terms energy: -151.792274 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.181 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -571.048199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304481 (E_RNA) where: Base-Base interactions energy: -415.915 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.004 local terms energy: -155.385661 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.729 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: 241 Temperature: 1.150000 Total energy: -576.297976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.394679 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.275 local terms energy: -145.323483 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -46.979 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -570.335566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.335566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.010176 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.002 local terms energy: -154.707410 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -556.909536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236506 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.004 local terms energy: -136.883470 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -557.418168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767174 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.001 local terms energy: -147.610945 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -46.241 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -545.026918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.659403 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.037 local terms energy: -139.139650 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -49.049 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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -616.605278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.605278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.746973 (E_RNA) where: Base-Base interactions energy: -446.372 where: short stacking energy: -173.935 Base-Backbone interact. energy: -0.001 local terms energy: -170.374842 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -52.562 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -592.873440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.873440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.968692 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.044 local terms energy: -153.644705 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.628 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -603.202811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.225614 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.003 local terms energy: -162.833887 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -592.090269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272825 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -175.160 Base-Backbone interact. energy: -0.164 local terms energy: -154.787955 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.302 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -583.406547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728183 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -171.446 Base-Backbone interact. energy: 0.156 local terms energy: -153.045653 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -569.542424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.542424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678719 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -162.134 Base-Backbone interact. energy: 0.716 local terms energy: -151.361911 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.664 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: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -555.394108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.259875 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.006 local terms energy: -137.014940 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.878 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -574.906400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.906400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255922 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.010 local terms energy: -150.456282 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -50.348 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -553.609534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.609534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.054280 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.001 local terms energy: -141.191334 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -537.659223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.659223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.150717 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.128 local terms energy: -129.606731 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -608.867050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.128292 (E_RNA) where: Base-Base interactions energy: -443.792 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.000 local terms energy: -165.336077 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -610.879563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.879563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.079159 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.000 local terms energy: -167.852376 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -590.200957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.200957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.356052 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.007 local terms energy: -154.656866 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.246 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: 243 Temperature: 1.050000 Total energy: -596.196920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.196920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380693 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.001 local terms energy: -168.031484 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -573.261407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942450 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.005 local terms energy: -149.775430 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.328 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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -569.176908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.907964 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.002 local terms energy: -150.112478 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -47.924 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -574.536592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.978112 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.010 local terms energy: -156.702272 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.064 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -553.448463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.938476 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.001 local terms energy: -150.647714 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -559.922559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.922559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.613949 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.002 local terms energy: -152.577814 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -551.781132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.781132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.510225 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.005 local terms energy: -152.000763 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -45.657 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -616.994837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.994837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.218090 (E_RNA) where: Base-Base interactions energy: -447.773 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.156 local terms energy: -169.288674 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -51.751 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: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -608.142626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.142626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.245039 (E_RNA) where: Base-Base interactions energy: -448.110 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.002 local terms energy: -160.133193 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -597.413703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.609262 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.002 local terms energy: -160.738730 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -588.289088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.289088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.589833 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.002 local terms energy: -160.719704 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -579.133909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.133909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.379830 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.001 local terms energy: -150.450463 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -579.903486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.471329 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.159 local terms energy: -158.068664 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -577.360649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.360649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.706682 (E_RNA) where: Base-Base interactions energy: -424.870 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.005 local terms energy: -152.832375 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.339 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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -566.291469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723886 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.132 local terms energy: -144.827746 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -48.899 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -555.091877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.880255 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.004 local terms energy: -144.760373 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -547.392365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.392365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.604405 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.290 local terms energy: -135.797017 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -623.853563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.853563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.133445 (E_RNA) where: Base-Base interactions energy: -458.088 where: short stacking energy: -177.757 Base-Backbone interact. energy: -0.001 local terms energy: -166.044922 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -50.271 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: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -603.377233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.377233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.763418 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.000 local terms energy: -171.741003 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.492 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -602.880422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.880422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.226713 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.008 local terms energy: -165.046420 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -578.773325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.773325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438613 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.002 local terms energy: -149.108196 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -585.579846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832724 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.001 local terms energy: -161.308828 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -51.367 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -577.492305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.492305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.773433 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -158.425 Base-Backbone interact. energy: 0.614 local terms energy: -157.830571 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.777 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -562.514431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.514431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731305 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.042 local terms energy: -148.971497 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -46.976 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -568.712048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.232896 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.022 local terms energy: -144.803185 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -540.417094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.244443 (E_RNA) where: Base-Base interactions energy: -405.437 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.083 local terms energy: -135.724419 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -535.374381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.374381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.122763 (E_RNA) where: Base-Base interactions energy: -402.683 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.594 local terms energy: -132.845392 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -616.162603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.162603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.542956 (E_RNA) where: Base-Base interactions energy: -444.411 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.002 local terms energy: -172.130398 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -606.455833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.455833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.674557 (E_RNA) where: Base-Base interactions energy: -444.944 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.042 local terms energy: -161.688750 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.275132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553006 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.002 local terms energy: -162.135968 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -582.302374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.302374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.626463 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.003 local terms energy: -157.123604 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.989 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -584.421653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.421653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755726 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.013 local terms energy: -161.034164 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -580.057983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.057983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.555518 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.004 local terms energy: -157.693432 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -575.877108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550404 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.002 local terms energy: -149.123427 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.463 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -554.450443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.450443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766762 (E_RNA) where: Base-Base interactions energy: -411.792 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.009 local terms energy: -142.965767 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -542.168275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.338077 (E_RNA) where: Base-Base interactions energy: -402.087 where: short stacking energy: -151.369 Base-Backbone interact. energy: 0.522 local terms energy: -140.815025 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -554.899075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.899075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.174002 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.256 local terms energy: -153.746782 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.524 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: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -613.178706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.178706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.411579 (E_RNA) where: Base-Base interactions energy: -450.584 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.001 local terms energy: -162.826627 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -604.518872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858407 (E_RNA) where: Base-Base interactions energy: -437.816 where: short stacking energy: -177.196 Base-Backbone interact. energy: -0.001 local terms energy: -167.041453 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -51.542 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -596.023492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.023492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527287 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.004 local terms energy: -158.723523 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -588.746190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.932825 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.001 local terms energy: -156.813191 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -582.799442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192339 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.239 local terms energy: -156.857328 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.992 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -575.280553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.280553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.435831 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.133 local terms energy: -149.782475 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -571.949110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.949110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145781 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.001 local terms energy: -155.922905 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -570.968766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.402092 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.002 local terms energy: -142.665694 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -547.760710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.760710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.103738 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.123 local terms energy: -137.215667 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -551.602891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.602891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950173 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.002 local terms energy: -144.268372 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -612.352434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.352434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.445437 (E_RNA) where: Base-Base interactions energy: -452.290 where: short stacking energy: -179.640 Base-Backbone interact. energy: -0.008 local terms energy: -160.148144 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -598.484541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.668857 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.122 local terms energy: -156.308724 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -594.308633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.308633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594381 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.032 local terms energy: -156.798256 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -596.454026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600296 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.001 local terms energy: -164.927496 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -579.034905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.034905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486123 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.280 local terms energy: -160.593894 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -580.660738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.660738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883714 (E_RNA) where: Base-Base interactions energy: -427.449 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.004 local terms energy: -153.430160 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -570.033076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.033076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435133 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.001 local terms energy: -153.615715 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -550.526693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.526693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.931012 (E_RNA) where: Base-Base interactions energy: -402.488 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.004 local terms energy: -148.438608 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -49.355 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -556.950519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.950519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513555 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.001 local terms energy: -140.199721 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -546.296201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.296201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700019 (E_RNA) where: Base-Base interactions energy: -404.752 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.006 local terms energy: -141.941908 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -607.660407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.660407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.032707 (E_RNA) where: Base-Base interactions energy: -445.184 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.123 local terms energy: -162.725300 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.972 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -607.007364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.007364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.253782 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.001 local terms energy: -165.379052 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -596.901632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.319628 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.006 local terms energy: -159.156348 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -590.695859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.695859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997228 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.002 local terms energy: -160.164956 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -590.679751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.679751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.106672 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.004 local terms energy: -157.363094 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -575.680076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.680076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038142 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -159.092 Base-Backbone interact. energy: 0.184 local terms energy: -150.683287 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -564.110643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.110643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.200454 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.158 local terms energy: -153.329174 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.646 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -565.443160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.008058 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.005 local terms energy: -143.396942 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -567.864197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.967443 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.004 local terms energy: -151.050822 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.346 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: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -548.620483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941899 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.252 local terms energy: -137.234799 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -47.606 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: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -602.549804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.549804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.796374 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.002 local terms energy: -162.882617 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -603.718276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818829 (E_RNA) where: Base-Base interactions energy: -444.724 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.003 local terms energy: -159.092014 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -596.071787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.071787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.471359 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.041 local terms energy: -158.919008 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -590.309292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645360 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.125 local terms energy: -160.950536 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -585.503143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.503143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529163 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.000 local terms energy: -161.611746 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.956 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -583.411125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.487104 (E_RNA) where: Base-Base interactions energy: -435.549 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.217 local terms energy: -147.721274 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -557.524503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.524503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716582 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -162.575 Base-Backbone interact. energy: 0.361 local terms energy: -136.942516 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -567.195841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.195841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.374918 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.014 local terms energy: -156.401150 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -52.267 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -563.365431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.721300 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.042 local terms energy: -147.699838 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.254 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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -545.410507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.477571 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.001 local terms energy: -139.075001 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.249805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.249805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.556526 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.077 local terms energy: -166.501039 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -51.647 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -598.735523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.735523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.998124 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.001 local terms energy: -165.841189 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -51.113 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: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -599.842228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.842228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005662 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -161.695284 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -586.100765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322510 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.213 local terms energy: -151.014831 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -581.039572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.039572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.373458 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -154.543306 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -562.043556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.043556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.284201 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.044 local terms energy: -153.141963 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -48.573 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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -570.854093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.854093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.320547 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.000 local terms energy: -155.325185 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -560.301624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.301624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399132 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.006 local terms energy: -146.547699 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -559.268206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663381 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.006 local terms energy: -139.168576 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -48.776 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: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -558.855719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450899 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.002 local terms energy: -153.109580 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -608.186737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488449 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.000 local terms energy: -173.354863 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -609.718715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.718715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.879378 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.001 local terms energy: -171.342571 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -601.924545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.924545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979243 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.001 local terms energy: -158.979337 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -581.561466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.561466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769269 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -163.858 Base-Backbone interact. energy: 0.089 local terms energy: -154.883387 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -584.664577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872432 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.003 local terms energy: -148.147030 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -580.980877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.980877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.564493 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.160 local terms energy: -151.485723 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -48.611 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -568.877179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339791 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.145 local terms energy: -148.020443 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -553.983425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.648088 (E_RNA) where: Base-Base interactions energy: -412.074 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.001 local terms energy: -142.573633 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.665 (S_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: 252 Temperature: 1.300000 Total energy: -563.630213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.630213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024711 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.179 local terms energy: -147.488868 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -552.034503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776226 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.282 local terms energy: -144.797917 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.597 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -611.637825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.637825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.775420 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.042 local terms energy: -166.873366 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -50.514 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -606.261612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.287733 (E_RNA) where: Base-Base interactions energy: -442.898 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.001 local terms energy: -163.388683 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.051 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -590.802147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.802147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967440 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.014 local terms energy: -158.307264 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -51.609 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -586.657734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195460 (E_RNA) where: Base-Base interactions energy: -426.434 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.001 local terms energy: -162.971738 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -583.674495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.674495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787519 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -168.462 Base-Backbone interact. energy: 0.452 local terms energy: -154.220409 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -577.882650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404699 (E_RNA) where: Base-Base interactions energy: -416.827 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.487 local terms energy: -161.410238 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -569.182482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.182482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.562108 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.022 local terms energy: -149.543535 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -581.601604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.850424 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.002 local terms energy: -153.516611 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -552.670047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.670047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.071836 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.042 local terms energy: -126.530173 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -548.663530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786845 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.043 local terms energy: -141.583910 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -48.316 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -602.301933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.492939 (E_RNA) where: Base-Base interactions energy: -448.828 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.001 local terms energy: -153.664524 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -51.762 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -603.353058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.353058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.621137 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.000 local terms energy: -162.844569 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -599.090640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.090640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203638 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.000 local terms energy: -164.032596 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -595.105730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.105730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.264332 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.142 local terms energy: -170.372012 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -587.617084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.908833 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.001 local terms energy: -164.255884 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -577.317871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.961301 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.057 local terms energy: -149.162200 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -578.740204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965540 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.001 local terms energy: -156.044335 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -556.727026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.727026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.293068 (E_RNA) where: Base-Base interactions energy: -421.210 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.044 local terms energy: -136.039029 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -48.650 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -568.794602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.794602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178079 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -167.012 Base-Backbone interact. energy: 0.723 local terms energy: -141.780746 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -528.825694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.825694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.628828 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.293 local terms energy: -129.648396 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -45.060 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -605.735316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.735316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.795068 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.239 local terms energy: -163.716079 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.316 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -595.974052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144298 (E_RNA) where: Base-Base interactions energy: -443.107 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.003 local terms energy: -155.432692 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -596.558655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.558655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885253 (E_RNA) where: Base-Base interactions energy: -442.370 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.001 local terms energy: -155.705441 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -580.521103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.521103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.866874 (E_RNA) where: Base-Base interactions energy: -426.256 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.014 local terms energy: -155.653240 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -577.656600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.865521 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.002 local terms energy: -144.839055 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.796 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -587.914566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.914566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.122750 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.000 local terms energy: -154.200659 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -571.014637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.456271 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.004 local terms energy: -145.271193 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -566.909494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.909494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289336 (E_RNA) where: Base-Base interactions energy: -414.389 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.006 local terms energy: -152.894723 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -557.316635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.894025 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.018 local terms energy: -140.597315 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -49.260 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -541.761060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.761060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.064642 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.002 local terms energy: -135.047940 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -607.509459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.509459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.864682 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -177.040 Base-Backbone interact. energy: -0.124 local terms energy: -164.130988 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.918748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.918748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.137591 (E_RNA) where: Base-Base interactions energy: -439.525 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.164 local terms energy: -158.449143 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -589.458392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.458392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.617503 (E_RNA) where: Base-Base interactions energy: -430.892 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.003 local terms energy: -158.897250 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -582.911288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159297 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.008 local terms energy: -151.945495 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -583.313135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719744 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -168.007 Base-Backbone interact. energy: 1.162 local terms energy: -150.793690 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -587.682439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916467 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.008 local terms energy: -164.807013 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -567.112735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823666 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.002 local terms energy: -155.545229 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -576.202869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.202869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.362189 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.003 local terms energy: -148.840927 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -52.256 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -565.247665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.633122 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.016 local terms energy: -149.138654 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -553.073993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215882 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.257 local terms energy: -137.051567 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.408 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: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -603.136674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.136674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.329606 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.000 local terms energy: -171.289304 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -598.452093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852345 (E_RNA) where: Base-Base interactions energy: -440.012 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.001 local terms energy: -158.839115 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.316 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -600.337700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.337700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.566086 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.003 local terms energy: -169.809813 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -52.112 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: 257 Temperature: 1.050000 Total energy: -587.238386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.319269 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.083 local terms energy: -147.444211 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -579.076106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.076106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.151916 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.000 local terms energy: -145.034336 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -574.470679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.470679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.221406 (E_RNA) where: Base-Base interactions energy: -417.065 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.217 local terms energy: -157.939211 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -48.932 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -562.431390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.620057 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.007 local terms energy: -130.091266 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -563.596292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.296122 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.002 local terms energy: -140.594654 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -558.306264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.306264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.512814 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.004 local terms energy: -147.587894 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.310 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: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -537.339556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.339556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841615 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -157.440 Base-Backbone interact. energy: 0.170 local terms energy: -137.006921 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -47.381 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -615.446872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.446872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.493321 (E_RNA) where: Base-Base interactions energy: -446.123 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.000 local terms energy: -169.370322 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -603.168453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.168453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.352478 (E_RNA) where: Base-Base interactions energy: -440.732 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.041 local terms energy: -164.328550 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -599.689902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.689902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952133 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.238 local terms energy: -167.535911 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -603.646362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.646362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.899367 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.001 local terms energy: -162.141162 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -52.438 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: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -576.578441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.981194 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.413 local terms energy: -151.453687 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -567.024655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307533 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -158.103 Base-Backbone interact. energy: 2.226 local terms energy: -140.974447 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -562.987626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.987626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.703251 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.130 local terms energy: -144.791346 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -561.271588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.523816 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.006 local terms energy: -135.851722 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -559.223558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.223558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552434 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.575 local terms energy: -146.429451 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -521.190972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.190972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.812353 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -151.276 Base-Backbone interact. energy: -0.010 local terms energy: -121.383566 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -611.395595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.395595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.482749 (E_RNA) where: Base-Base interactions energy: -452.763 where: short stacking energy: -177.414 Base-Backbone interact. energy: -0.000 local terms energy: -158.719618 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.527 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: 259 Temperature: 0.950000 Total energy: -610.256416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.256416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.475398 (E_RNA) where: Base-Base interactions energy: -447.060 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.003 local terms energy: -164.934379 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -601.242552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.242552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347040 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.000 local terms energy: -163.949140 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -581.316077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.396176 (E_RNA) where: Base-Base interactions energy: -435.445 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.290 local terms energy: -145.661338 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -569.580858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.580858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085031 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.003 local terms energy: -143.160912 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -49.743 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -577.257300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724816 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.004 local terms energy: -146.851593 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -574.802297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.802297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.354291 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.002 local terms energy: -162.398486 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -572.609436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493680 (E_RNA) where: Base-Base interactions energy: -414.393 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.001 local terms energy: -159.099335 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.785 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: 259 Temperature: 1.300000 Total energy: -560.683414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.971160 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.123 local terms energy: -148.341616 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -525.302417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.302417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.719744 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -152.734 Base-Backbone interact. energy: 0.627 local terms energy: -136.530530 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.485834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.485834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.025389 (E_RNA) where: Base-Base interactions energy: -443.259 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.001 local terms energy: -167.901343 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -609.104776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.104776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161349 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.950037 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -592.921934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.921934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343786 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.002 local terms energy: -157.761914 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -585.001961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.246119 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.001 local terms energy: -157.734389 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.540 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -592.619732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.730308 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.004 local terms energy: -157.023856 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -569.249646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688112 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.002 local terms energy: -147.392184 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -567.438782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609856 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.002 local terms energy: -149.724097 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -561.738118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947146 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.003 local terms energy: -141.688556 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -554.728074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.728074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.966832 (E_RNA) where: Base-Base interactions energy: -404.682 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.003 local terms energy: -150.282515 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -521.267056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.267056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.436417 (E_RNA) where: Base-Base interactions energy: -382.506 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.025 local terms energy: -139.905282 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -614.184708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.184708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.352603 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.280 local terms energy: -170.283359 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -53.041 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -594.697067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025060 (E_RNA) where: Base-Base interactions energy: -437.646 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.000 local terms energy: -160.227407 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -599.235546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461377 (E_RNA) where: Base-Base interactions energy: -441.479 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.001 local terms energy: -157.982020 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -594.953522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.236317 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.000 local terms energy: -167.749414 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -578.740211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121539 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.002 local terms energy: -149.775891 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -574.109091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.109091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325718 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.003 local terms energy: -154.187246 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.619 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -556.688803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.688803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.978635 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.333 local terms energy: -140.596721 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -46.669 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -552.449736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.449736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.065518 (E_RNA) where: Base-Base interactions energy: -408.630 where: short stacking energy: -162.541 Base-Backbone interact. energy: 1.021 local terms energy: -145.455963 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -560.490530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.490530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899677 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.001 local terms energy: -150.219262 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -530.857061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.857061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.030281 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.057 local terms energy: -127.677567 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -45.151 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -610.018679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.018679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.158853 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.125 local terms energy: -166.729147 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -606.578933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871392 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.001 local terms energy: -166.422737 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -53.219 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: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -592.766501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343851 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.001 local terms energy: -160.881412 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -52.378 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -589.614039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980967 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.000 local terms energy: -154.146883 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -583.281459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.281459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566365 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.005 local terms energy: -153.136979 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.075 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -569.264380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.264380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929206 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.003 local terms energy: -155.417099 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.665 (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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -552.857618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.857618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.448365 (E_RNA) where: Base-Base interactions energy: -414.123 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.001 local terms energy: -139.324117 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -50.838 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -566.867377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165828 (E_RNA) where: Base-Base interactions energy: -411.877 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.002 local terms energy: -155.286938 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -48.038 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: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -545.502774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.502774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.800608 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.125 local terms energy: -123.919667 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -547.787978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.787978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.849515 (E_RNA) where: Base-Base interactions energy: -399.709 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.002 local terms energy: -149.137937 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -608.082700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.082700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275986 (E_RNA) where: Base-Base interactions energy: -444.306 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.002 local terms energy: -165.006283 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.321418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.883973 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.001 local terms energy: -164.763373 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -597.315408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.428947 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.000 local terms energy: -160.521510 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -584.772515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568822 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.001 local terms energy: -158.484445 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -580.516978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777042 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.001 local terms energy: -151.486998 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -569.184165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.786206 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.007 local terms energy: -153.299820 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -563.587498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044920 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.002 local terms energy: -141.400688 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -49.043 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: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -556.238070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.238070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.597795 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.003 local terms energy: -137.955935 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -535.304134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.304134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.717090 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.055 local terms energy: -134.185416 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -543.636379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.636379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.827604 (E_RNA) where: Base-Base interactions energy: -406.673 where: short stacking energy: -159.199 Base-Backbone interact. energy: 0.135 local terms energy: -137.289409 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -610.616322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.809107 (E_RNA) where: Base-Base interactions energy: -440.817 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.009 local terms energy: -169.982820 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.986 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -600.363109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457902 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.002 local terms energy: -169.717458 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -592.235151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.235151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373846 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.002 local terms energy: -151.866250 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -601.708076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.708076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859098 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.001 local terms energy: -167.214714 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.648 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -591.778169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005037 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.003 local terms energy: -157.776479 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -572.541945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105677 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -155.715232 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -48.239 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: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -569.792288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001530 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.014 local terms energy: -144.755320 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -555.777731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.914853 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.005 local terms energy: -154.388840 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -547.536194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.536194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096946 (E_RNA) where: Base-Base interactions energy: -404.320 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.158 local terms energy: -143.619101 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -546.584421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.159880 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.004 local terms energy: -139.578180 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -606.220670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.220670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339997 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.003 local terms energy: -168.212021 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -599.818912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205287 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -172.848 Base-Backbone interact. energy: -0.006 local terms energy: -154.563627 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.913 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: 265 Temperature: 1.000000 Total energy: -601.649844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.649844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795975 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.581 local terms energy: -165.131880 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -581.427184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.427184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005294 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.158 local terms energy: -156.180245 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -47.132 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: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -587.962951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.962951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.124334 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.001 local terms energy: -159.491234 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -568.389826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063911 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.013 local terms energy: -154.177457 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -565.685638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.685638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081698 (E_RNA) where: Base-Base interactions energy: -417.936 where: short stacking energy: -160.445 Base-Backbone interact. energy: 0.785 local terms energy: -149.316784 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -552.576169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.576169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.869500 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.001 local terms energy: -145.112536 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.233 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -557.359059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.359059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.021285 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.003 local terms energy: -146.737579 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -541.686822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.686822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.496929 (E_RNA) where: Base-Base interactions energy: -409.628 where: short stacking energy: -157.741 Base-Backbone interact. energy: 0.147 local terms energy: -133.016611 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -604.822449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.398541 (E_RNA) where: Base-Base interactions energy: -442.806 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.003 local terms energy: -162.589529 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.157426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246530 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.001 local terms energy: -165.173576 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -591.744814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.499771 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.240 local terms energy: -163.522048 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.447 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -588.050042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.050042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612931 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.290 local terms energy: -158.038550 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -52.564 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: 266 Temperature: 1.100000 Total energy: -582.339835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725871 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.001 local terms energy: -157.063913 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -571.353638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857322 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.001 local terms energy: -150.986711 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -47.759 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -559.234974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.234974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.840862 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.012 local terms energy: -140.738865 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.145 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: 266 Temperature: 1.250000 Total energy: -557.448106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.448106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906052 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.164 local terms energy: -138.223340 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -48.181 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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -562.997311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.997311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583945 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.001 local terms energy: -131.671555 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -46.758 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: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -544.599779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.599779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.355556 (E_RNA) where: Base-Base interactions energy: -404.812 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.158 local terms energy: -140.386122 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -47.483 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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -602.113855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.113855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532050 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.009 local terms energy: -161.648503 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -605.173756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.302519 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.003 local terms energy: -167.277865 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.485 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -595.072714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.572911 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.587 local terms energy: -161.590571 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -585.588938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985711 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.041 local terms energy: -153.653555 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -585.024918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.327391 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.003 local terms energy: -157.497924 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.687 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: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -577.290948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.290948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696838 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.004 local terms energy: -146.523409 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -566.119963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426287 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.039 local terms energy: -140.378307 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -571.243989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.487595 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.239 local terms energy: -144.695344 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -548.281820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.281820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.863788 (E_RNA) where: Base-Base interactions energy: -409.275 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.000 local terms energy: -140.230376 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -541.389529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987916 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.012 local terms energy: -125.362919 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -43.805 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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.579332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.595630 (E_RNA) where: Base-Base interactions energy: -434.246 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.002 local terms energy: -171.347722 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -52.121 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -601.775376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.976737 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.001 local terms energy: -158.428055 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -49.555 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: 268 Temperature: 1.000000 Total energy: -588.274668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.274668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.600435 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.004 local terms energy: -159.308159 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -587.899617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.141604 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.000 local terms energy: -155.501230 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -574.155877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.377871 (E_RNA) where: Base-Base interactions energy: -421.882 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.001 local terms energy: -152.495476 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -577.125683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404363 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.003 local terms energy: -157.826858 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -564.292076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.490228 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.001 local terms energy: -152.536575 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -557.435667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.918086 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.002 local terms energy: -142.350525 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -561.594230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.283080 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.256 local terms energy: -146.335479 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -46.774 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -534.077903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.077903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.258348 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.004 local terms energy: -124.218975 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.180 (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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -610.078127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.078127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566181 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.001 local terms energy: -167.780893 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.700 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: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -598.223397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366296 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.000 local terms energy: -163.253222 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -597.299880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521615 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.003 local terms energy: -159.293791 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -594.964031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.964031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812475 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.042 local terms energy: -164.874855 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.848 (S_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: 269 Temperature: 1.100000 Total energy: -579.441474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.441474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.797448 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.241 local terms energy: -153.591920 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -565.443701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.936669 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.003 local terms energy: -138.759157 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -564.357007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.357007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137210 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.001 local terms energy: -145.685556 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -560.413063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.413063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.671241 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.485 local terms energy: -148.362553 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -557.201778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.201778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.652893 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.240 local terms energy: -150.071605 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.166 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -528.928547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.928547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.269378 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.009 local terms energy: -133.661487 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -609.294805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.294805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.299132 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.002 local terms energy: -168.586466 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -605.549775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913021 (E_RNA) where: Base-Base interactions energy: -441.704 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.001 local terms energy: -164.363372 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -597.419190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.419190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662071 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.577 local terms energy: -153.352716 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -590.926427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165911 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.003 local terms energy: -157.179781 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.537 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -576.852521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.852521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019674 (E_RNA) where: Base-Base interactions energy: -422.665 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.008 local terms energy: -154.346109 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -582.953026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166413 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.084 local terms energy: -161.970576 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -572.267073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.267073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351515 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.001 local terms energy: -149.388473 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -561.266769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.266769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631314 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.003 local terms energy: -134.626499 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -48.903 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -554.599623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.599623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877103 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.001 local terms energy: -149.399450 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -46.589 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: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -543.842262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.842262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477146 (E_RNA) where: Base-Base interactions energy: -395.908 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.731 local terms energy: -148.789390 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.837884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.837884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.912400 (E_RNA) where: Base-Base interactions energy: -437.972 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.001 local terms energy: -168.461752 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -610.662909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.662909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759273 (E_RNA) where: Base-Base interactions energy: -443.995 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.123 local terms energy: -166.641606 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -607.045162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.045162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.255486 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.000 local terms energy: -167.880592 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -584.916934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.111203 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.003 local terms energy: -153.129905 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.798 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -576.404940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.404940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.743829 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.006 local terms energy: -159.661576 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -574.858750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108719 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.012 local terms energy: -146.613524 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -562.401592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.401592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.922271 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.000 local terms energy: -163.066977 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -48.066 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -557.070326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.070326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.448646 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.003 local terms energy: -141.173063 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -544.392986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.392986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.021796 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.126 local terms energy: -134.136152 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -541.160198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.160198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.951048 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.006 local terms energy: -133.560977 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -614.758389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.758389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.185486 (E_RNA) where: Base-Base interactions energy: -442.011 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.001 local terms energy: -173.173501 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -594.448246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.729324 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.005 local terms energy: -158.616910 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -586.814744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038334 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.003 local terms energy: -152.654676 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -578.573075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.573075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636615 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.005 local terms energy: -157.968284 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -588.041679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.041679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621166 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.005 local terms energy: -158.170243 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -569.423816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754262 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.577 local terms energy: -137.696355 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -49.592 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -559.774160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.774160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.336619 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.578 local terms energy: -143.557741 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -570.164618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365628 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.061 local terms energy: -153.828825 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -551.281064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.699736 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.041 local terms energy: -142.338264 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -538.125975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.125975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.476725 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.133 local terms energy: -131.751324 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -607.738745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.738745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982977 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.001 local terms energy: -167.993583 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -597.540945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689434 (E_RNA) where: Base-Base interactions energy: -440.811 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.002 local terms energy: -156.876017 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -584.835674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951071 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.405 local terms energy: -153.478063 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.629 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -586.738009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.738009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072246 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.131 local terms energy: -158.898436 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -578.773303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.773303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083720 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.001 local terms energy: -155.622385 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -572.255264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.255264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.575274 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.218 local terms energy: -151.821814 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -570.934789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.120971 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.122 local terms energy: -150.020655 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -551.742330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.742330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089130 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.002 local terms energy: -146.289808 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -46.944 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: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -541.503132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.503132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.927206 (E_RNA) where: Base-Base interactions energy: -409.834 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.017 local terms energy: -132.076546 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -48.103 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: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -540.887364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.887364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.975158 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.007 local terms energy: -141.990447 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -609.664413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.664413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.942820 (E_RNA) where: Base-Base interactions energy: -448.284 where: short stacking energy: -177.041 Base-Backbone interact. energy: -0.075 local terms energy: -161.584391 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.609 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: 274 Temperature: 0.950000 Total energy: -598.311220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369422 (E_RNA) where: Base-Base interactions energy: -439.509 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.001 local terms energy: -158.859464 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -47.199 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: 274 Temperature: 1.000000 Total energy: -594.108356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519805 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -175.355 Base-Backbone interact. energy: -0.002 local terms energy: -162.299600 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -585.222192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.575445 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.001 local terms energy: -156.193875 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -577.975730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.975730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.529679 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.212 local terms energy: -154.776447 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -580.025444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163872 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.002 local terms energy: -147.438208 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -560.684136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.684136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.348339 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.002 local terms energy: -151.016817 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -564.881179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.177801 (E_RNA) where: Base-Base interactions energy: -416.098 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.617 local terms energy: -148.462130 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -545.690485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.690485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.304334 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.104 local terms energy: -140.905395 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -535.703834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.703834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.004639 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.001 local terms energy: -129.428154 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -600.543761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884683 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.001 local terms energy: -163.613922 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -604.657953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.657953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040088 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.003 local terms energy: -167.613555 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -598.601838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708359 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.011 local terms energy: -160.509616 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.878 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -580.022209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.022209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317778 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.064 local terms energy: -146.354233 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -48.719 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -582.677777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.001416 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.002 local terms energy: -161.915208 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.022 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -576.108652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.108652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505191 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.042 local terms energy: -149.346995 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -570.822652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112680 (E_RNA) where: Base-Base interactions energy: -424.027 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.001 local terms energy: -147.084886 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -48.834 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: 275 Temperature: 1.250000 Total energy: -573.866107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.866107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546724 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.003 local terms energy: -151.489687 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -51.347 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: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -560.910680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.151933 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.019 local terms energy: -150.062961 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -548.326591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.326591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.460437 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.157 local terms energy: -123.633384 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -617.654003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.654003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.779025 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -173.598 Base-Backbone interact. energy: -0.000 local terms energy: -173.694795 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -50.358 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: 276 Temperature: 0.950000 Total energy: -605.467574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.467574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.666351 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.125 local terms energy: -166.218184 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -47.788 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -600.282560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.606937 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.013 local terms energy: -160.206853 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -586.100495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.234133 (E_RNA) where: Base-Base interactions energy: -428.183 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.241 local terms energy: -157.810134 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -578.968734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230570 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.002 local terms energy: -148.743599 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.061 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -570.751592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.751592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348748 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.001 local terms energy: -153.043856 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -565.013651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.013651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384541 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.001 local terms energy: -144.227562 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.530 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: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -564.208155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.208155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377378 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.001 local terms energy: -146.252128 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -561.237338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.237338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628864 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.281 local terms energy: -152.567119 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -550.711453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.451644 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -152.789 Base-Backbone interact. energy: 3.604 local terms energy: -154.022923 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.862 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -613.182152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.182152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.305809 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.000 local terms energy: -172.365528 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -603.205937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.205937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.300110 (E_RNA) where: Base-Base interactions energy: -442.806 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.009 local terms energy: -160.485186 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -592.457266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.703325 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.003 local terms energy: -162.575530 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.691 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: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -592.402723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.402723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.635913 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.012 local terms energy: -157.403830 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -578.708124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.708124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933495 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.001 local terms energy: -147.463243 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -566.769895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977831 (E_RNA) where: Base-Base interactions energy: -425.712 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.008 local terms energy: -141.543854 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.208 (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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -568.560441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.560441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.956420 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.122 local terms energy: -152.078066 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -568.409156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.829056 (E_RNA) where: Base-Base interactions energy: -412.033 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.000 local terms energy: -157.107101 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -560.385046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.385046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.604575 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.005 local terms energy: -148.273994 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -48.510 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: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -552.534257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.642219 (E_RNA) where: Base-Base interactions energy: -404.831 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.025 local terms energy: -147.785836 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -49.327 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: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -604.364979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.853515 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.003 local terms energy: -161.273079 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -605.641051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.869485 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.020 local terms energy: -164.245173 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -612.362051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.362051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.449144 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.001 local terms energy: -168.400423 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.593 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -585.851548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.851548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.964821 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.000 local terms energy: -145.157258 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -582.563837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881303 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.005 local terms energy: -155.471214 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.185 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -572.399308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.399308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785677 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.000 local terms energy: -151.456884 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -591.236190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.654908 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.528 local terms energy: -157.934023 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -559.267603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.267603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.732680 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.013 local terms energy: -146.643962 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -563.934318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.934318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.161201 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.006 local terms energy: -149.869984 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -560.862411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.862411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.407827 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.001 local terms energy: -139.369804 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -609.789766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.789766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904499 (E_RNA) where: Base-Base interactions energy: -449.444 where: short stacking energy: -176.328 Base-Backbone interact. energy: -0.002 local terms energy: -160.458774 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -599.998385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.998385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.294204 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.017 local terms energy: -163.391763 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -592.213486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333451 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -171.657 Base-Backbone interact. energy: 2.139 local terms energy: -157.576428 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -585.114672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489889 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.002 local terms energy: -156.465001 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -574.016418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.016418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550468 (E_RNA) where: Base-Base interactions energy: -416.764 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.000 local terms energy: -157.785860 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -583.815698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.181250 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.001 local terms energy: -162.145463 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -570.581322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.581322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.931690 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.014 local terms energy: -148.939967 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -49.324 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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -553.793542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.793542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.869234 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.241 local terms energy: -136.311505 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -47.363 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -555.923577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.923577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.256433 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -152.663 Base-Backbone interact. energy: 0.469 local terms energy: -140.204537 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -46.918 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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -560.722752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.722752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285624 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.001 local terms energy: -141.385688 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.161 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -614.412129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.412129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.823590 (E_RNA) where: Base-Base interactions energy: -448.851 where: short stacking energy: -175.076 Base-Backbone interact. energy: -0.001 local terms energy: -165.972307 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -607.631447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.631447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.043502 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -175.052 Base-Backbone interact. energy: -0.001 local terms energy: -166.905119 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -582.073586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324782 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -165.321 Base-Backbone interact. energy: 1.605 local terms energy: -152.143083 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.456 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: 280 Temperature: 1.050000 Total energy: -593.167893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.199817 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.165 local terms energy: -159.754802 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -585.854449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.854449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.989790 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.004 local terms energy: -161.156998 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -582.376995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588041 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.012 local terms energy: -159.544490 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -563.917983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.917983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.518922 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.794 local terms energy: -150.119049 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -558.654583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.654583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848300 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.085 local terms energy: -145.328655 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -553.205774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612847 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.245 local terms energy: -146.586385 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -549.118443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.118443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614100 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.012 local terms energy: -138.053909 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -605.642819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.642819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.887263 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.001 local terms energy: -162.756412 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -603.106233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245758 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.001 local terms energy: -163.570811 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -598.433828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.064141 (E_RNA) where: Base-Base interactions energy: -434.167 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.003 local terms energy: -164.893612 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.284 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -588.283950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.283950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621038 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.042 local terms energy: -160.892038 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.736 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -591.447141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.903852 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.008 local terms energy: -159.530194 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -580.797317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841116 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.003 local terms energy: -157.180769 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.811 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -562.398092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533038 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.128 local terms energy: -140.717536 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -569.604376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777266 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.001 local terms energy: -146.642461 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -48.519 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -562.408162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.408162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589820 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.002 local terms energy: -140.221896 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -556.681128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.681128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104317 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.004 local terms energy: -145.247931 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -47.104 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -604.954780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.954780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200768 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.001 local terms energy: -164.448958 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -603.363431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.363431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.439715 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.003 local terms energy: -157.721472 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -601.423507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.599243 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.161 local terms energy: -164.634211 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.079 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -584.142377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.759654 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.002 local terms energy: -156.065428 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -590.249550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.249550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562948 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.001 local terms energy: -162.282071 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -572.574924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.574924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.772289 (E_RNA) where: Base-Base interactions energy: -425.983 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.064 local terms energy: -146.724602 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -561.750681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.750681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173866 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.002 local terms energy: -139.796172 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -559.633502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.633502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184203 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.286 local terms energy: -143.401023 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -44.385 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -544.298157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.298157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.620410 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.003 local terms energy: -133.088108 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -553.628924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.628924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.077526 (E_RNA) where: Base-Base interactions energy: -416.602 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.001 local terms energy: -138.289825 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -607.187419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.187419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459843 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.005 local terms energy: -168.858822 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -606.611517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.611517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.776190 (E_RNA) where: Base-Base interactions energy: -444.665 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.000 local terms energy: -162.110726 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -51.216 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: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -595.254800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.254800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.320425 (E_RNA) where: Base-Base interactions energy: -444.705 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.010 local terms energy: -150.605619 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -592.119374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.119374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514284 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.042 local terms energy: -158.741688 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -601.226137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.226137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.265428 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.001 local terms energy: -163.662019 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -576.295073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.380358 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.011 local terms energy: -156.274828 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -569.025638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.025638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.482805 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.302 local terms energy: -159.718238 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -47.940 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -566.787487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.897210 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.007 local terms energy: -141.481619 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -563.019361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.019361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.503924 (E_RNA) where: Base-Base interactions energy: -420.740 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.179 local terms energy: -142.584852 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -556.326020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.326020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621096 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.162 local terms energy: -140.617821 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -615.110153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.110153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.266333 (E_RNA) where: Base-Base interactions energy: -446.777 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.000 local terms energy: -168.489450 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -605.949719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.652479 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -173.369 Base-Backbone interact. energy: -0.033 local terms energy: -173.385552 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -603.628156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.628156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890205 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.001 local terms energy: -166.635343 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -588.587721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.587721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.706905 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.003 local terms energy: -149.057122 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -46.915 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -591.633522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992873 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -175.132 Base-Backbone interact. energy: -0.212 local terms energy: -154.043165 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -584.091878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.091878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152615 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.004 local terms energy: -148.952558 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -567.638905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.638905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.455482 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.021 local terms energy: -148.535305 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.563 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -561.370453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.370453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.460636 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.004 local terms energy: -145.863097 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.052 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -567.018996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.018996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.512484 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.011 local terms energy: -156.097964 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.674 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -550.554586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.554586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312434 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.002 local terms energy: -140.707462 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -611.990781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.990781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503506 (E_RNA) where: Base-Base interactions energy: -444.825 where: short stacking energy: -175.516 Base-Backbone interact. energy: -0.002 local terms energy: -167.676856 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -53.109 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: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -597.064480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.064480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450398 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.003 local terms energy: -159.587274 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -593.197059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.197059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354504 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.010 local terms energy: -153.356120 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.155 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: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -588.044824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.044824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348012 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.001 local terms energy: -152.429452 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -578.104366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.104366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304248 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.486 local terms energy: -156.334023 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -575.114255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306520 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.000 local terms energy: -147.307613 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -49.582 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -576.123197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229126 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.001 local terms energy: -150.879376 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.789 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -561.907591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.207751 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.015 local terms energy: -146.363281 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -45.902 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: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -555.338975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.338975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646203 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.164 local terms energy: -147.862173 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.051 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -542.982283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.982283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.205594 (E_RNA) where: Base-Base interactions energy: -413.125 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.007 local terms energy: -130.073723 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -609.776011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.776011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.107831 (E_RNA) where: Base-Base interactions energy: -444.849 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.000 local terms energy: -165.258294 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -613.099016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.099016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.428573 (E_RNA) where: Base-Base interactions energy: -446.206 where: short stacking energy: -175.004 Base-Backbone interact. energy: -0.004 local terms energy: -167.219424 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -597.037021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.037021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424902 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -176.006 Base-Backbone interact. energy: -0.003 local terms energy: -154.089219 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -585.742692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859226 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.281 local terms energy: -160.783896 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -589.207526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538586 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.001 local terms energy: -157.093308 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -571.899779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.899779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.490395 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.123 local terms energy: -145.178303 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -573.440604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.440604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743710 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.001 local terms energy: -146.914808 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -560.299252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733218 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.026 local terms energy: -142.787705 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -556.903493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676283 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.005 local terms energy: -143.548220 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -546.867182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.867182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051036 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.331 local terms energy: -144.272638 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -51.127 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: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -606.428366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.428366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.603778 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.002 local terms energy: -161.952821 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -605.093859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.208579 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.000 local terms energy: -166.552354 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -602.306900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.306900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659476 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.001 local terms energy: -166.209102 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -594.325989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.325989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602079 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.002 local terms energy: -159.940327 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -578.598578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.598578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796507 (E_RNA) where: Base-Base interactions energy: -433.750 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.001 local terms energy: -145.045930 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -48.249 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -573.727303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836490 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.000 local terms energy: -151.098733 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -576.207032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.207032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299332 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.001 local terms energy: -153.062565 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -570.348124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.348124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838100 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.015 local terms energy: -149.929604 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -541.066806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.066806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.738423 (E_RNA) where: Base-Base interactions energy: -400.483 where: short stacking energy: -154.881 Base-Backbone interact. energy: 0.601 local terms energy: -141.856036 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.202 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -540.137033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.137033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.386143 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.381 local terms energy: -126.437488 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -609.422302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.528211 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.169 local terms energy: -166.072724 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -608.686948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.870843 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.159 local terms energy: -161.365237 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -597.242808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979289 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.001 local terms energy: -161.340288 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -49.800 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: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -591.745646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.745646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222854 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.013 local terms energy: -164.287143 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -574.786273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.786273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935899 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.001 local terms energy: -161.515127 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -566.515003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.964225 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.074 local terms energy: -136.046735 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -47.807 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -570.154405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549025 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.001 local terms energy: -150.353290 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -570.813542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.813542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.632564 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.446 local terms energy: -149.946149 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -544.253728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.253728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528330 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.003 local terms energy: -133.455741 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 1.275 (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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -554.765365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.495435 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -162.629 Base-Backbone interact. energy: 0.415 local terms energy: -149.823689 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -608.582858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.987097 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.002 local terms energy: -170.203634 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -52.073 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -602.329356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.329356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.616798 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.166 local terms energy: -158.350913 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -595.232959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.232959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.403765 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.001 local terms energy: -157.638312 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.960 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: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -598.942841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132861 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.000 local terms energy: -159.270435 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -48.750 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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -572.561524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.561524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673088 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.004 local terms energy: -150.210509 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -582.182450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234560 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.004 local terms energy: -154.772939 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -553.860589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465363 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.011 local terms energy: -142.142165 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -550.723484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356465 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.157 local terms energy: -144.295768 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -558.832493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.404579 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.002 local terms energy: -140.974354 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -557.023340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.023340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.351833 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.007 local terms energy: -134.344562 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -615.320607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.320607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.353118 (E_RNA) where: Base-Base interactions energy: -448.988 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.001 local terms energy: -166.364863 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.736160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.736160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.746383 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.002 local terms energy: -162.435079 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -602.802069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.984451 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.000 local terms energy: -161.322414 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -49.002 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -586.129299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.129299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.491916 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.003 local terms energy: -153.915420 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -49.857 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -594.001913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.001913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.240927 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.020 local terms energy: -166.987648 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -568.827860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.827860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145124 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.001 local terms energy: -157.071825 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -572.601131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.601131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.887524 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.004 local terms energy: -149.122356 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -48.419 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: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -567.123113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.123113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.429105 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.002 local terms energy: -140.950728 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.241 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -564.683793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.683793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487430 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.005 local terms energy: -158.761101 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -550.772771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.772771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.910238 (E_RNA) where: Base-Base interactions energy: -412.169 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.003 local terms energy: -138.901038 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.137 (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: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -613.082103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203254 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.044 local terms energy: -172.401925 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -51.984 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: 291 Temperature: 0.950000 Total energy: -602.114404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.114404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340292 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.002 local terms energy: -155.837231 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -586.490838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.490838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.716156 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.006 local terms energy: -144.697936 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -584.632295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082459 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.005 local terms energy: -152.540991 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -584.643709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.643709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956029 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.123 local terms energy: -156.568255 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.138 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -574.668089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013132 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.003 local terms energy: -151.841141 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -568.706805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035777 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.001 local terms energy: -146.217812 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -568.129389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.343492 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.001 local terms energy: -135.564947 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -546.876526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.876526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.204910 (E_RNA) where: Base-Base interactions energy: -411.349 where: short stacking energy: -162.811 Base-Backbone interact. energy: 0.352 local terms energy: -136.208481 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -47.366 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: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -552.396729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.396729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633061 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.005 local terms energy: -142.857904 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -610.012616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.012616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.123020 (E_RNA) where: Base-Base interactions energy: -449.377 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.000 local terms energy: -160.746070 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -603.295286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.295286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354048 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.001 local terms energy: -155.536124 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -586.300543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686297 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.002 local terms energy: -153.609137 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -50.604 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: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -585.745945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255632 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.903038 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.906 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -583.296918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.296918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.029833 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.000 local terms energy: -160.001228 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -581.755101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137320 (E_RNA) where: Base-Base interactions energy: -416.373 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.088 local terms energy: -165.676015 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -566.738151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.738151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836158 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.049 local terms energy: -154.306926 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -564.464532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.464532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.673398 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.042 local terms energy: -147.039546 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -548.045308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.045308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568492 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.010 local terms energy: -138.500313 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -524.137898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.137898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.687675 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.002 local terms energy: -137.632918 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -45.345 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: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -616.503009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.503009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.664274 (E_RNA) where: Base-Base interactions energy: -444.459 where: short stacking energy: -175.688 Base-Backbone interact. energy: -0.000 local terms energy: -172.205060 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -599.418873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.796116 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.000 local terms energy: -163.551967 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -585.623356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811932 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.624 local terms energy: -155.525474 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -584.342081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736048 (E_RNA) where: Base-Base interactions energy: -432.651 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.001 local terms energy: -152.083855 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -46.870 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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -576.784581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.784581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.064147 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.003 local terms energy: -155.859364 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -575.485672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.485672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694759 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.003 local terms energy: -159.759647 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.405 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -567.788503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.984819 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.003 local terms energy: -139.169140 where: bonds (distance) C4'-P energy: -8.015 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -557.436298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128512 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.006 local terms energy: -151.110017 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -547.749792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.007960 (E_RNA) where: Base-Base interactions energy: -398.858 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.001 local terms energy: -150.149531 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 1.258 (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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -532.547424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.547424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.988316 (E_RNA) where: Base-Base interactions energy: -404.395 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.003 local terms energy: -128.591216 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -619.628913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.628913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.862149 (E_RNA) where: Base-Base interactions energy: -452.151 where: short stacking energy: -177.462 Base-Backbone interact. energy: -0.002 local terms energy: -167.708777 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -608.580086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.580086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.632207 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.001 local terms energy: -162.599493 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -51.372 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: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -589.557151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.557151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.809013 (E_RNA) where: Base-Base interactions energy: -439.154 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.123 local terms energy: -150.532048 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.282 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: 294 Temperature: 1.050000 Total energy: -580.318214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.526336 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.167 local terms energy: -147.352126 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -46.917 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -585.603834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.603834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825752 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.003 local terms energy: -149.313647 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -571.343516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639369 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.007 local terms energy: -139.206045 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -565.801209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.860845 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.042 local terms energy: -148.850071 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -561.793783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.028160 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -156.226 Base-Backbone interact. energy: 0.995 local terms energy: -147.388527 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -536.834036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.834036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.116658 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.001 local terms energy: -126.820449 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -534.024371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.024371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.614236 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.578 local terms energy: -143.699166 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -607.501531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.501531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.723660 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.001 local terms energy: -167.528582 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -603.013108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.013108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338483 (E_RNA) where: Base-Base interactions energy: -438.728 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.001 local terms energy: -164.609510 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.214 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: 295 Temperature: 1.000000 Total energy: -592.832488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.042821 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.289 local terms energy: -162.505967 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.518 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: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -586.935039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.935039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.079582 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.005 local terms energy: -162.724651 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -583.588323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.588323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920994 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.001 local terms energy: -153.560817 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -576.818776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.818776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.210458 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.017 local terms energy: -152.412569 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -47.197 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -562.351452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.351452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.504161 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.128 local terms energy: -149.817797 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -557.926372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.926372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217898 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.009 local terms energy: -136.308421 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -559.543966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.543966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.697951 (E_RNA) where: Base-Base interactions energy: -410.942 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.088 local terms energy: -148.668211 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.376 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -533.004973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.004973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.548728 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.001 local terms energy: -125.631720 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -45.831 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -609.546543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.546543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.626094 (E_RNA) where: Base-Base interactions energy: -444.326 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.002 local terms energy: -166.232130 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -605.986606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.074079 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.002 local terms energy: -159.086143 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -607.948975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.948975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.217683 (E_RNA) where: Base-Base interactions energy: -446.704 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.001 local terms energy: -161.512533 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.725 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -600.403731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.403731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.695644 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.041 local terms energy: -161.826099 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -50.219 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -579.208154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.208154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454769 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.001 local terms energy: -156.513013 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -575.334783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.334783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605337 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.004 local terms energy: -158.653216 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -570.671231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.671231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263565 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.001 local terms energy: -146.088081 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -549.919256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.919256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898937 (E_RNA) where: Base-Base interactions energy: -406.128 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.493 local terms energy: -144.278521 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -553.767927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.261866 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.788 local terms energy: -140.836259 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -45.523 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -546.914451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.914451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.212906 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -152.189 Base-Backbone interact. energy: 1.442 local terms energy: -140.676570 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -609.461998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.461998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.583428 (E_RNA) where: Base-Base interactions energy: -443.205 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.159 local terms energy: -167.012578 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -600.943217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.323128 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.000 local terms energy: -165.280053 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -52.506 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -597.369550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.369550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818747 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.014 local terms energy: -157.392310 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -590.465572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.684415 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.003 local terms energy: -158.536677 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -577.359099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089011 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.001 local terms energy: -153.975054 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -47.971 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: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -584.073873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.073873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577672 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.020 local terms energy: -163.101798 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -51.546 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -560.401494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.401494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.816908 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.000 local terms energy: -150.918144 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -546.602591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.602591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158901 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.013 local terms energy: -138.656701 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -548.764404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.764404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.340232 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -155.967 Base-Backbone interact. energy: -1.156 local terms energy: -136.283121 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -547.204602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.204602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.840854 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -155.127 Base-Backbone interact. energy: 2.218 local terms energy: -138.213835 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -607.942447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.942447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.099531 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.123 local terms energy: -167.704163 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -608.459166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.739567 (E_RNA) where: Base-Base interactions energy: -440.175 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.156 local terms energy: -168.596466 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -599.428800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.428800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630015 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.006 local terms energy: -163.711528 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -591.628310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.628310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.937271 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.003 local terms energy: -151.261558 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -52.825 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -584.902842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298472 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.243 local terms energy: -158.450294 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -579.807199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.807199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.911689 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.052 local terms energy: -153.886828 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.474 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -563.253637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.253637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385371 (E_RNA) where: Base-Base interactions energy: -407.653 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.006 local terms energy: -155.725941 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -48.069 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: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -547.871812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125033 (E_RNA) where: Base-Base interactions energy: -412.303 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.045 local terms energy: -135.776810 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -47.143 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: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -553.486498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.939829 (E_RNA) where: Base-Base interactions energy: -404.775 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.001 local terms energy: -149.164422 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -547.855298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.855298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791103 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.146 local terms energy: -141.624125 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -604.879319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.879319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108186 (E_RNA) where: Base-Base interactions energy: -447.640 where: short stacking energy: -175.012 Base-Backbone interact. energy: -0.001 local terms energy: -157.467748 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -600.185109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.185109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435438 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.005 local terms energy: -168.440289 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -593.711614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094337 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.001 local terms energy: -163.942710 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -586.576109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.576109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.845551 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.007 local terms energy: -146.750440 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -591.605989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107766 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.003 local terms energy: -159.962108 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -580.649367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.649367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.862518 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.576 local terms energy: -155.888109 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -48.192 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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -565.180660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.180660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.691913 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.002 local terms energy: -154.325538 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -559.993400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.993400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.695979 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.003 local terms energy: -141.454148 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -538.547147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.547147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.983071 (E_RNA) where: Base-Base interactions energy: -395.945 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.068 local terms energy: -142.970323 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -545.087290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.331518 (E_RNA) where: Base-Base interactions energy: -408.495 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.581 local terms energy: -137.823080 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -606.528229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.528229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.738291 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.002 local terms energy: -171.341264 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -47.993 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -600.672285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.672285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.921571 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.002 local terms energy: -163.996509 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -592.226487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.226487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626216 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -170.340 Base-Backbone interact. energy: 0.281 local terms energy: -156.427138 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -581.228144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.377973 (E_RNA) where: Base-Base interactions energy: -439.615 where: short stacking energy: -168.948 Base-Backbone interact. energy: 4.463 local terms energy: -148.593013 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -592.598343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997117 (E_RNA) where: Base-Base interactions energy: -431.308 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -161.687720 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.737 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: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -580.975502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.271639 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.001 local terms energy: -156.877882 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -571.364234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.364234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045340 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.004 local terms energy: -151.009912 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -51.840 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -551.056660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.056660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.554826 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.010 local terms energy: -138.661232 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -562.026695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.242844 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.001 local terms energy: -146.927081 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -544.436882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.436882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.639909 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.043 local terms energy: -134.063812 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -597.839163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.155264 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.240 local terms energy: -158.541615 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -602.278108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.278108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604068 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.047 local terms energy: -163.042968 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.773 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -591.968558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.391338 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.000 local terms energy: -153.719436 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -592.988937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.988937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.301172 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.408 local terms energy: -156.534259 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -582.252728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.252728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826222 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.078 local terms energy: -147.763724 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -577.002522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216584 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.403 local terms energy: -155.075297 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -569.334237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.534243 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.001 local terms energy: -148.551353 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -48.208 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -561.534878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.534878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130003 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.002 local terms energy: -143.262329 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -47.482 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -545.164648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.164648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.585716 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.243 local terms energy: -127.439926 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -48.402 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: 301 Temperature: 1.350000 Total energy: -549.425913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.425913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.942669 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.000 local terms energy: -153.327727 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.496182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.539661 (E_RNA) where: Base-Base interactions energy: -445.347 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.008 local terms energy: -161.184243 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -605.775974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.775974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.920066 (E_RNA) where: Base-Base interactions energy: -448.048 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.005 local terms energy: -157.867632 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.527 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: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -598.896109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.443617 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.007 local terms energy: -168.424827 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -590.231628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.409256 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.001 local terms energy: -154.045379 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.808 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: 302 Temperature: 1.100000 Total energy: -580.249128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596233 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.046 local terms energy: -146.732656 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -50.183 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -574.822279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071353 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.002 local terms energy: -150.201455 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.519805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.519805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791823 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.157 local terms energy: -158.101759 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -559.210320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.210320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.320344 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.006 local terms energy: -146.233749 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -542.421431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.421431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936092 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.157 local terms energy: -136.634329 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -551.390778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.390778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.033787 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.004 local terms energy: -135.253681 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -604.953113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.953113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.010565 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.000 local terms energy: -163.968740 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.798 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -605.214805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.214805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.301005 (E_RNA) where: Base-Base interactions energy: -447.815 where: short stacking energy: -175.670 Base-Backbone interact. energy: -0.001 local terms energy: -157.485704 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -589.371998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.371998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.093151 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.003 local terms energy: -167.454649 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -49.958 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -602.578032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.578032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.789885 (E_RNA) where: Base-Base interactions energy: -442.448 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.002 local terms energy: -160.340026 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -566.999694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196073 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -161.171 Base-Backbone interact. energy: 1.592 local terms energy: -143.412816 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -576.419430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752595 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.122 local terms energy: -151.503447 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -564.986856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.129310 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.008 local terms energy: -141.837181 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -553.939315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.939315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.548525 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.165 local terms energy: -142.444283 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -558.706823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.706823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291801 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.435 local terms energy: -159.561336 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -544.502792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.502792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781253 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.023 local terms energy: -129.974693 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -49.031 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: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -608.594168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.594168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.051217 (E_RNA) where: Base-Base interactions energy: -446.059 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.001 local terms energy: -163.605518 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -603.094314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.239131 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.002 local terms energy: -163.095185 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -47.724 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -595.472849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.731079 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.044 local terms energy: -160.472324 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -591.589105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.589105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.972125 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.200361 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -51.470 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -588.236707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.236707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.772012 (E_RNA) where: Base-Base interactions energy: -418.279 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.217 local terms energy: -170.276044 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -562.192628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833677 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.010 local terms energy: -149.626524 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -572.643869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.845231 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.239 local terms energy: -148.667535 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -553.539101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.539101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.105632 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.046 local terms energy: -144.368063 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -560.340442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.340442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533145 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.042 local terms energy: -140.995197 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -48.395 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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -529.603773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.603773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.836678 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.013 local terms energy: -140.013318 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.348 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: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -605.880489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.038544 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.007 local terms energy: -165.916187 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -600.129860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.129860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259768 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.001 local terms energy: -159.289774 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -582.638684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.139704 (E_RNA) where: Base-Base interactions energy: -429.314 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.002 local terms energy: -153.823853 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -586.834319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.834319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392917 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -175.571 Base-Backbone interact. energy: -1.079 local terms energy: -146.989809 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -49.974 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -578.363379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.363379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530934 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.217 local terms energy: -146.635893 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -574.163050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.664912 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.004 local terms energy: -147.815891 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -45.624 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -563.557275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.066352 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -157.456 Base-Backbone interact. energy: 0.686 local terms energy: -145.405736 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -561.004578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.004578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061681 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.001 local terms energy: -150.369267 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -539.731514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.731514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.101049 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.046 local terms energy: -146.288993 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -538.520559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.520559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.895926 (E_RNA) where: Base-Base interactions energy: -406.172 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.002 local terms energy: -132.721479 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -610.416195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.416195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.493027 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.003 local terms energy: -167.495655 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -604.741758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.891966 (E_RNA) where: Base-Base interactions energy: -445.826 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.001 local terms energy: -159.317181 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -604.267070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466966 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.001 local terms energy: -164.879477 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -52.523 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: 306 Temperature: 1.050000 Total energy: -586.141030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.141030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.204354 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.043 local terms energy: -147.675521 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -577.302443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.302443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681445 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.001 local terms energy: -147.515395 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -589.645072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.645072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671444 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.006 local terms energy: -148.747351 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -51.349 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: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -570.869775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.869775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.461880 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.002 local terms energy: -144.990998 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -560.256301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398555 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.127 local terms energy: -147.063435 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -539.826672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.061535 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -146.468 Base-Backbone interact. energy: -0.003 local terms energy: -140.382102 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -530.851177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.683336 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.015 local terms energy: -145.101581 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -48.731 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: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -609.380137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.380137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.525361 (E_RNA) where: Base-Base interactions energy: -448.329 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.001 local terms energy: -161.196242 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -598.896422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173313 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.001 local terms energy: -164.886728 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -49.651 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: 307 Temperature: 1.000000 Total energy: -603.397407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.397407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.901427 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.001 local terms energy: -157.707180 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.375 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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -603.819540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.819540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313045 (E_RNA) where: Base-Base interactions energy: -439.055 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.002 local terms energy: -165.255977 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -575.796461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.128288 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.001 local terms energy: -148.944781 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -51.358 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: 307 Temperature: 1.150000 Total energy: -572.978174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305443 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.000 local terms energy: -150.770678 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.595 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -587.218357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.218357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144495 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.001 local terms energy: -153.714754 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -549.164923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.164923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687123 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.001 local terms energy: -145.779532 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -548.607635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.607635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.051075 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.014 local terms energy: -140.773888 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -536.295295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.031350 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.012 local terms energy: -131.242306 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -597.586217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805038 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.002 local terms energy: -160.710182 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -607.568177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.735715 (E_RNA) where: Base-Base interactions energy: -447.761 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.075 local terms energy: -159.899606 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -601.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191829 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.001 local terms energy: -166.798103 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.587 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -593.776525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.785783 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.000 local terms energy: -160.869793 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -579.022255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.199504 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.167 local terms energy: -152.850296 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -567.939062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.939062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.643996 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.005 local terms energy: -144.820641 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -557.613010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.342973 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.175 local terms energy: -142.678097 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -556.449598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.027310 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.005 local terms energy: -136.241880 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -47.435 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: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -545.163495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.163495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.765878 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.003 local terms energy: -143.738027 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -530.493147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.493147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.169082 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.217 local terms energy: -127.546379 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -43.467 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: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -602.010317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271103 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.001 local terms energy: -165.738367 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -608.609786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.609786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.221995 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.611 local terms energy: -173.722175 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -598.341414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.341414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496732 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.000 local terms energy: -164.454691 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.857 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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -591.640568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.640568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831183 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.000 local terms energy: -155.878772 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -50.257 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -582.806642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.806642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.342490 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.002 local terms energy: -151.588257 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.041 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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -579.501731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.501731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.869125 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.047 local terms energy: -151.305226 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -570.781624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.781624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256423 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -173.133 Base-Backbone interact. energy: -0.014 local terms energy: -144.482777 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -562.097253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.097253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.157281 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.001 local terms energy: -134.670724 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -48.254 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -546.863838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.863838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409352 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.013 local terms energy: -147.681373 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -520.037453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.037453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.492696 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.003 local terms energy: -124.438584 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -45.509 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -610.353691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.953824 (E_RNA) where: Base-Base interactions energy: -442.747 where: short stacking energy: -175.912 Base-Backbone interact. energy: -0.002 local terms energy: -168.205342 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.969 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -602.292607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579933 (E_RNA) where: Base-Base interactions energy: -444.931 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.014 local terms energy: -157.634640 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -602.698033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.698033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935134 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.000 local terms energy: -163.361697 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -584.263241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.793998 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.002 local terms energy: -152.141697 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.900 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: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -582.426217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582017 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.000 local terms energy: -155.576986 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -574.172690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.567521 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.123 local terms energy: -142.597092 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -50.835 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -570.335557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.335557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.847450 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.004 local terms energy: -144.687993 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -49.568 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -563.829626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.829626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.300291 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.006 local terms energy: -145.716344 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -51.285 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -547.084735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.084735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374354 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.011 local terms energy: -129.237661 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -47.451 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: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -530.440531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.440531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.804755 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.004 local terms energy: -132.264281 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -47.741 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -616.626113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.626113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.758153 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.001 local terms energy: -171.412181 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -603.577288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.577288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.679573 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.042 local terms energy: -160.245649 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -588.572545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196701 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.001 local terms energy: -161.734150 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -52.551 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: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -595.131366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.131366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.478413 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.000 local terms energy: -159.289134 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.698948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.925351 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -160.751237 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.557 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: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -583.946092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.946092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.157951 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.001 local terms energy: -158.692033 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -48.994 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -570.803219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.803219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118831 (E_RNA) where: Base-Base interactions energy: -421.458 where: short stacking energy: -159.973 Base-Backbone interact. energy: 1.077 local terms energy: -150.737905 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -565.970605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.970605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406885 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.039 local terms energy: -144.589045 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -47.937 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -558.690139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.690139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.961086 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.002 local terms energy: -151.256898 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -535.330580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.330580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100328 (E_RNA) where: Base-Base interactions energy: -398.203 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.120 local terms energy: -137.777253 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -608.549080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.549080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.618107 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.002 local terms energy: -170.111826 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -604.037648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.482267 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -174.858 Base-Backbone interact. energy: -0.002 local terms energy: -161.609408 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -592.378660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718070 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.001 local terms energy: -157.656551 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -590.035271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584224 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.043 local terms energy: -159.194213 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -50.190 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -581.143460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594476 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.046 local terms energy: -153.186550 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -572.631765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.631765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135750 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.003 local terms energy: -153.020966 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -50.782 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -572.280297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572916 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.006 local terms energy: -152.667327 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -567.693495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.693495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.859363 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.002 local terms energy: -145.646497 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -566.717626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.717626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.252615 (E_RNA) where: Base-Base interactions energy: -422.187 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.002 local terms energy: -145.063705 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -536.435213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.435213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.839919 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.002 local terms energy: -135.805918 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -614.148111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.148111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.478455 (E_RNA) where: Base-Base interactions energy: -446.135 where: short stacking energy: -177.515 Base-Backbone interact. energy: -0.010 local terms energy: -168.333454 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -604.432273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711022 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.001 local terms energy: -163.562960 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -597.987005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109674 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.003 local terms energy: -163.302690 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -596.601778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811350 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.001 local terms energy: -163.530580 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -585.810528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.810528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.066847 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.002 local terms energy: -142.414123 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.853 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -579.752721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.752721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.574572 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.008 local terms energy: -164.363033 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -52.193 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: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -564.991309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186016 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.002 local terms energy: -140.910017 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.195 (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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -560.308914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.896999 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.001 local terms energy: -146.332761 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -549.306730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.306730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.961238 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.001 local terms energy: -145.335875 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -549.572985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.572985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.846886 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.001 local terms energy: -143.039802 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -613.360164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.360164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.752391 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -176.567 Base-Backbone interact. energy: -0.575 local terms energy: -172.373510 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.829 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -609.381961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.381961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.417620 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.001 local terms energy: -169.943201 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -53.320 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -595.039808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.384667 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.412 local terms energy: -158.009525 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -584.640799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705564 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.012 local terms energy: -152.769737 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.368 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: 314 Temperature: 1.100000 Total energy: -574.397784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.397784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692497 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.042 local terms energy: -139.406510 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -583.470341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.470341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753939 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.005 local terms energy: -155.079343 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -560.700815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034785 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.001 local terms energy: -143.368060 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -573.112153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.112153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.476073 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.006 local terms energy: -148.295668 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -547.970619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.970619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.370204 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.125 local terms energy: -134.203147 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -553.339601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.339601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.877723 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.176 local terms energy: -140.962475 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -610.158514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.158514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.316050 (E_RNA) where: Base-Base interactions energy: -447.808 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.124 local terms energy: -162.384502 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -600.692368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.692368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.025013 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.001 local terms energy: -162.185893 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -598.490545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.490545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.638580 (E_RNA) where: Base-Base interactions energy: -435.227 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.003 local terms energy: -163.408818 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -596.555868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.555868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.711091 (E_RNA) where: Base-Base interactions energy: -444.709 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.581 local terms energy: -151.541721 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -597.320149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.320149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.105481 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -172.324 Base-Backbone interact. energy: 0.108 local terms energy: -163.788144 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -562.962810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.962810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173105 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.023 local terms energy: -153.439624 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -575.066258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.616232 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.005 local terms energy: -155.045059 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -563.283283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.283283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727125 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.001 local terms energy: -147.899611 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -556.377446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.377446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443441 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.061 local terms energy: -142.367939 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -538.980704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.980704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.443058 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.125 local terms energy: -138.240633 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -601.794729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.794729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.966183 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.000 local terms energy: -163.438403 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -598.807631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.807631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170139 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.123 local terms energy: -163.777162 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -589.540943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.540943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801990 (E_RNA) where: Base-Base interactions energy: -442.353 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.004 local terms energy: -147.867142 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -590.962714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644008 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.000 local terms energy: -157.828597 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -577.473508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554354 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.132 local terms energy: -151.738621 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.222 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -573.484639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.484639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.883224 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.022 local terms energy: -150.518261 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -573.525248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834350 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -152.318317 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -570.087356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.809329 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.001 local terms energy: -139.896920 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -560.461151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.461151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.844753 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.000 local terms energy: -147.019596 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -560.210452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.480889 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.032 local terms energy: -140.686951 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -605.242968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.329415 (E_RNA) where: Base-Base interactions energy: -436.094 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.001 local terms energy: -169.234776 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.698196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.698196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.775235 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.004 local terms energy: -164.087350 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -600.804611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.187277 (E_RNA) where: Base-Base interactions energy: -439.524 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.008 local terms energy: -161.655241 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -585.385307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.802221 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.123 local terms energy: -145.167448 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -590.055787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.055787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.424073 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.001 local terms energy: -159.772434 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -568.011611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.425630 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.123 local terms energy: -142.589878 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -568.783536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113469 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.001 local terms energy: -146.114539 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -558.251017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.651985 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.008 local terms energy: -134.930020 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -556.821208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.821208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.343408 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.003 local terms energy: -136.869727 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -556.122934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.324216 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.007 local terms energy: -143.344873 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -602.862905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.862905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.992941 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.002 local terms energy: -164.780087 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -601.664401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.998225 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.001 local terms energy: -170.359834 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -591.200339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245039 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.004 local terms energy: -152.301465 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -584.057492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.057492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.291915 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.004 local terms energy: -152.701130 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -585.818408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.818408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078669 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.128 local terms energy: -162.312486 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -570.781135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.781135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.180130 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.008 local terms energy: -153.503297 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -572.245072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355620 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.006 local terms energy: -151.183953 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -553.150538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.393727 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.008 local terms energy: -147.222581 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -44.313 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: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -561.233982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.233982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383178 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.080 local terms energy: -130.851958 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -549.747673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.747673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361428 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -158.425 Base-Backbone interact. energy: 0.539 local terms energy: -131.514055 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -608.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.374066 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -176.727 Base-Backbone interact. energy: -0.015 local terms energy: -165.956980 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -599.010348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304479 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.002 local terms energy: -161.760439 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -589.317143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.317143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391354 (E_RNA) where: Base-Base interactions energy: -439.267 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.001 local terms energy: -150.122840 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -599.483573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.483573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.577417 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.004 local terms energy: -158.831018 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -587.251160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.768313 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.003 local terms energy: -160.906194 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.050 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -564.872046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.872046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.089705 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.012 local terms energy: -138.002535 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -46.356 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -569.143368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.143368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887588 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.004 local terms energy: -153.531532 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -552.489630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848954 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.004 local terms energy: -134.653116 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -539.585067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.585067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.001815 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.005 local terms energy: -130.551169 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -546.398764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.398764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666607 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.056 local terms energy: -131.274617 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -606.963897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.963897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087516 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.019 local terms energy: -165.982596 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -593.260450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.260450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395272 (E_RNA) where: Base-Base interactions energy: -435.152 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.008 local terms energy: -158.235787 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.128966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.128966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.195418 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.001 local terms energy: -159.946631 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -588.419114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.419114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.585981 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.002 local terms energy: -152.308230 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -50.320 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -584.805088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.356521 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.001 local terms energy: -162.297606 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -572.934970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333563 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.002 local terms energy: -149.624098 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -568.052062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.052062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.466425 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.240 local terms energy: -157.231218 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.408 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -569.487001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.185100 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.005 local terms energy: -155.616770 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -50.181 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -554.176014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.176014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.738477 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.002 local terms energy: -138.935618 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -551.984650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.984650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.136882 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.003 local terms energy: -126.584683 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -49.820 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -608.851277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.851277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.075428 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.004 local terms energy: -166.558999 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.621962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.621962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.723480 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.006 local terms energy: -164.297626 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -600.426774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.426774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.650154 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -163.939 Base-Backbone interact. energy: 0.232 local terms energy: -164.302312 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -591.294327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.294327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538269 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.002 local terms energy: -161.476809 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.776 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -579.368362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.368362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.676995 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.041 local terms energy: -153.561600 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -572.636940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.636940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779970 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.527 local terms energy: -145.574025 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -551.487268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545887 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.157 local terms energy: -140.975830 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -558.240954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.240954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463161 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.001 local terms energy: -142.694639 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -550.601415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323593 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.004 local terms energy: -140.921760 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -546.070395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.070395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409362 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.007 local terms energy: -140.641653 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -49.780 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -615.275137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.275137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.411135 (E_RNA) where: Base-Base interactions energy: -458.348 where: short stacking energy: -176.572 Base-Backbone interact. energy: -0.001 local terms energy: -157.062093 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -599.476147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868149 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -171.641 Base-Backbone interact. energy: -1.035 local terms energy: -160.128016 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -49.644 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -599.056980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.056980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360836 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.008 local terms energy: -162.242596 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.960 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -586.441863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.441863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.718326 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.242 local terms energy: -148.051473 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -580.853101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152254 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.005 local terms energy: -155.537744 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -576.150714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489325 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.002 local terms energy: -149.422200 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -556.379740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.379740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.666555 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.197 local terms energy: -157.783007 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -569.094867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.094867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.845689 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.005 local terms energy: -150.626390 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.015 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -542.163949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.163949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.607070 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.006 local terms energy: -148.577480 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -550.944001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.944001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671274 (E_RNA) where: Base-Base interactions energy: -414.576 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.003 local terms energy: -137.092304 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -605.535543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.535543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732600 (E_RNA) where: Base-Base interactions energy: -447.375 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.001 local terms energy: -158.356878 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.108525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.108525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.204754 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.003 local terms energy: -162.355441 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -591.465715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.465715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491939 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.412 local terms energy: -160.057084 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.294379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502966 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.002 local terms energy: -149.185807 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -588.896426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.058218 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.003 local terms energy: -151.804519 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.857 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -569.970873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.970873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.192206 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.161 local terms energy: -160.021144 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -568.149308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.149308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.379063 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.015 local terms energy: -155.673980 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -566.520239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.520239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.669672 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.000 local terms energy: -150.525084 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -552.598994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.598994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.987031 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.006 local terms energy: -143.843946 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -539.967074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.967074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068186 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.001 local terms energy: -131.209287 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -608.958860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.958860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.436722 (E_RNA) where: Base-Base interactions energy: -442.965 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.002 local terms energy: -166.635788 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -600.654214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.654214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.926233 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.002 local terms energy: -163.226811 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -597.436436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.436436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750240 (E_RNA) where: Base-Base interactions energy: -440.311 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.238 local terms energy: -158.097775 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -583.657159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764618 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.012 local terms energy: -145.016305 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -583.896999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038427 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.001 local terms energy: -152.196486 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -48.177 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: 324 Temperature: 1.150000 Total energy: -580.590584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.773269 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.000 local terms energy: -152.828725 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -47.607 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -569.002765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.002765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.103367 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.002 local terms energy: -142.254956 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -569.072482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.072482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275608 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.001 local terms energy: -144.723903 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -49.989 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -557.352341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.352341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.984783 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.007 local terms energy: -143.200313 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -541.443542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.443542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.763192 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.035 local terms energy: -128.674353 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -606.847583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.847583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894534 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.002 local terms energy: -164.385450 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.957 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -604.390589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.949030 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.001 local terms energy: -162.138235 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -600.831387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.831387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002254 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.070 local terms energy: -162.183728 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -48.985 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -585.433110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.610377 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.008 local terms energy: -153.315064 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -585.416554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.416554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528163 (E_RNA) where: Base-Base interactions energy: -427.030 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.012 local terms energy: -158.486008 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -573.303250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.303250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483861 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.001 local terms energy: -143.293219 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.443 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -560.721434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.721434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.832030 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.039 local terms energy: -144.446827 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -46.898 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -557.090466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391499 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -141.949472 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -559.350176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029902 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.002 local terms energy: -144.924862 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -537.887715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.766220 (E_RNA) where: Base-Base interactions energy: -404.136 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.735 local terms energy: -133.895783 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -601.100753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133917 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.121 local terms energy: -157.082203 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -599.875149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.087207 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.001 local terms energy: -169.855797 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -601.071546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.071546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.220736 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.002 local terms energy: -159.579187 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.068 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: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -591.931310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171393 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.213 local terms energy: -166.139906 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -572.851805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.851805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.286102 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.003 local terms energy: -153.618035 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -575.250174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711746 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.000 local terms energy: -151.645186 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -571.045211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.045211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316258 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.158 local terms energy: -152.592941 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -557.349821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.500237 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.002 local terms energy: -136.953036 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -568.738175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.738175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.070950 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.001 local terms energy: -144.864522 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.546 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -539.754589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.754589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.971482 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.015 local terms energy: -125.580309 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -47.275 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: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -604.012503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.012503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083773 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.001 local terms energy: -166.721234 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -599.967125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.967125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181449 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.003 local terms energy: -164.557382 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.609 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -605.388273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.388273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786178 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -174.285 Base-Backbone interact. energy: -0.008 local terms energy: -159.824784 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.567 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -591.069071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336864 (E_RNA) where: Base-Base interactions energy: -440.854 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.001 local terms energy: -150.481895 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -587.502421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.657161 (E_RNA) where: Base-Base interactions energy: -440.535 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.363 local terms energy: -146.759205 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -51.801 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: 327 Temperature: 1.150000 Total energy: -583.112974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.264951 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.002 local terms energy: -155.420926 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.699 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -573.613847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.613847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751503 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.043 local terms energy: -156.212892 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.691 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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -570.489784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.489784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736090 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.000 local terms energy: -146.610443 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.439 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: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -549.128734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.128734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.718098 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.006 local terms energy: -134.555846 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -536.806307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.806307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207782 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.001 local terms energy: -137.817826 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -608.116250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.116250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.604653 (E_RNA) where: Base-Base interactions energy: -445.117 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.002 local terms energy: -163.485824 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -51.068 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -605.585241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.742128 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.001 local terms energy: -166.103356 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -49.920 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: 328 Temperature: 1.000000 Total energy: -596.615162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.103476 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -176.059 Base-Backbone interact. energy: -0.001 local terms energy: -153.577768 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -590.839837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282231 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.324 local terms energy: -156.014090 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.442 (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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -584.459767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525487 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.002 local terms energy: -153.573357 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -581.867242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.867242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147426 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.013 local terms energy: -166.682260 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -568.673929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.768524 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.176 local terms energy: -153.267173 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -47.848 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: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -557.127345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.127345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606056 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.010 local terms energy: -143.554836 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -50.756 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -565.835845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.072609 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.284 local terms energy: -147.361072 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -542.806979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.806979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.150505 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.109 local terms energy: -134.715345 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -613.290196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.290196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.527969 (E_RNA) where: Base-Base interactions energy: -445.420 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.001 local terms energy: -168.107780 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -52.314 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -604.757559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.757559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.904904 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.005 local terms energy: -160.976720 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -48.729 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: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -590.425711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.616651 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.004 local terms energy: -154.151914 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -48.529 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: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -598.275921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.275921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402485 (E_RNA) where: Base-Base interactions energy: -443.748 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.003 local terms energy: -154.651855 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -585.466872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111094 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.005 local terms energy: -154.120558 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.387 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: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -582.396108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533184 (E_RNA) where: Base-Base interactions energy: -425.453 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.010 local terms energy: -157.070075 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.125 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -563.770672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.770672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466957 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.149 local terms energy: -151.955277 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -567.242558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842968 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.000 local terms energy: -157.969321 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -543.747756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.747756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.005805 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.010 local terms energy: -142.982002 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -539.372511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.372511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.734693 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.005 local terms energy: -129.192763 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -614.263387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.263387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.456927 (E_RNA) where: Base-Base interactions energy: -449.609 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.000 local terms energy: -164.847718 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -602.582238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.582238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307721 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -176.135 Base-Backbone interact. energy: -0.017 local terms energy: -162.951791 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -595.282700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.282700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474795 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.004 local terms energy: -150.695062 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -589.407450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559074 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.042 local terms energy: -155.722677 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -581.514119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693685 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.004 local terms energy: -155.243553 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -53.296 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: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -566.142708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404593 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.001 local terms energy: -145.516977 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -571.520212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.520212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823443 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -164.595 Base-Backbone interact. energy: 0.101 local terms energy: -152.084717 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -559.305302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.305302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773372 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.290 local terms energy: -141.961670 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.206 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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -542.462085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.024183 (E_RNA) where: Base-Base interactions energy: -404.725 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.044 local terms energy: -138.254460 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -549.569769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.569769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.398010 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.006 local terms energy: -147.855213 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -606.814970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.814970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.196694 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.001 local terms energy: -163.510164 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.979 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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -599.102306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228267 (E_RNA) where: Base-Base interactions energy: -440.524 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.291 local terms energy: -158.413546 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -601.547185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.690769 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.004 local terms energy: -164.798746 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -50.292 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: 331 Temperature: 1.050000 Total energy: -593.530902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.615204 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.001 local terms energy: -155.716970 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -583.672890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.672890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098305 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.086 local terms energy: -153.766262 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -584.225646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.225646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495950 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.004 local terms energy: -158.174253 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -565.391084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.391084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.582013 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.595 local terms energy: -148.367093 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -561.205371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491039 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.005 local terms energy: -151.422558 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -552.541087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.541087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.695758 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.013 local terms energy: -134.635970 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -562.151853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.151853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.450387 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.003 local terms energy: -143.959917 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.145 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -615.683149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.683149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.794008 (E_RNA) where: Base-Base interactions energy: -451.157 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.002 local terms energy: -164.634982 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -599.454150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775283 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.004 local terms energy: -165.452959 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -607.724854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.724854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.083072 (E_RNA) where: Base-Base interactions energy: -447.469 where: short stacking energy: -175.909 Base-Backbone interact. energy: -0.007 local terms energy: -160.606635 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -590.234792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.234792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.714367 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.001 local terms energy: -164.085077 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.431 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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -576.253052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369630 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.008 local terms energy: -150.759653 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.442 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -570.859381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386977 (E_RNA) where: Base-Base interactions energy: -424.047 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.042 local terms energy: -147.298629 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -568.553121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.553121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.617674 (E_RNA) where: Base-Base interactions energy: -421.250 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.010 local terms energy: -147.357688 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -48.769 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -560.875234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179932 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.240 local terms energy: -147.768587 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -559.300697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538998 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.001 local terms energy: -141.091534 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -546.994932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640605 (E_RNA) where: Base-Base interactions energy: -404.783 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.580 local terms energy: -142.277084 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -616.029994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.029994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.111929 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.001 local terms energy: -165.714822 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -52.042 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -597.689572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.976865 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.149 local terms energy: -162.011273 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.886580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.999679 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.002 local terms energy: -167.806201 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -590.743578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.093991 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.002 local terms energy: -158.213974 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -578.590719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900153 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.001 local terms energy: -147.496906 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -576.901337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501400 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.001 local terms energy: -162.550217 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -581.344742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742445 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.042 local terms energy: -162.066890 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -49.258 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: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -557.892680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.892680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.269089 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.001 local terms energy: -148.857164 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -555.377473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.377473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673574 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.001 local terms energy: -138.095125 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -46.191 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -544.277935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.277935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607030 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.007 local terms energy: -135.715259 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -612.501970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.501970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.681929 (E_RNA) where: Base-Base interactions energy: -452.658 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.001 local terms energy: -160.022894 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -50.533 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -602.021138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.021138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.408677 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.294 local terms energy: -158.125902 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -599.716920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.716920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016269 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.001 local terms energy: -160.336672 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -585.750154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.865531 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.001 local terms energy: -155.007755 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -561.909731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.909731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022618 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.013 local terms energy: -145.480009 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -46.318 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: 334 Temperature: 1.150000 Total energy: -582.927381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.927381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.448219 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.003 local terms energy: -152.550655 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -51.555 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: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -569.477345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.477345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.523884 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.241 local terms energy: -148.198767 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.194 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -560.197533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.896653 (E_RNA) where: Base-Base interactions energy: -401.670 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.000 local terms energy: -159.226408 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -46.504 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: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -540.890641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.890641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213290 (E_RNA) where: Base-Base interactions energy: -398.145 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.101 local terms energy: -142.966479 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -548.561449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.009192 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.001 local terms energy: -140.749608 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.236 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -606.755181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.755181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.935269 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.001 local terms energy: -166.780847 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -51.821 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -598.352233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476322 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.175 local terms energy: -157.329529 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -46.126 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -601.501020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.501020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727397 (E_RNA) where: Base-Base interactions energy: -438.959 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.000 local terms energy: -162.831277 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -588.886642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.886642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.080830 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.003 local terms energy: -161.200126 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -52.444 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -575.312145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.312145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.770806 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.002 local terms energy: -158.565017 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.754 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: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -585.127712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365788 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.005 local terms energy: -160.897188 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -579.956347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.956347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198820 (E_RNA) where: Base-Base interactions energy: -431.885 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -148.312733 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -562.919392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.325327 (E_RNA) where: Base-Base interactions energy: -416.716 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.001 local terms energy: -147.299148 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -557.903775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.903775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.483321 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.043 local terms energy: -137.755116 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -552.077126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.077126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433998 (E_RNA) where: Base-Base interactions energy: -403.639 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.005 local terms energy: -148.790086 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -602.644416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.005552 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.576 local terms energy: -160.337924 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -601.491611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.491611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039981 (E_RNA) where: Base-Base interactions energy: -436.557 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.239 local terms energy: -165.243851 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.040 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -601.625922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.805415 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.001 local terms energy: -160.586515 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -599.080733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.548146 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.001 local terms energy: -167.922249 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -592.621419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.621419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842590 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.002 local terms energy: -160.203900 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -50.169 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -574.768343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.768343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940327 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.001 local terms energy: -142.834256 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -590.702355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.305226 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.122 local terms energy: -156.994340 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -558.952779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.952779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.408057 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.004 local terms energy: -140.751091 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -557.461343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.461343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735261 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.001 local terms energy: -140.601204 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -542.933621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.933621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.628298 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.053 local terms energy: -137.295613 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -46.879 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -606.907121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.907121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.092685 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.004 local terms energy: -163.198959 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -602.497433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.497433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.732247 (E_RNA) where: Base-Base interactions energy: -444.267 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.001 local terms energy: -158.464212 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -594.184316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.184316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205036 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.003 local terms energy: -157.521873 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -589.569104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.569104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897327 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.004 local terms energy: -151.622239 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -583.777891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.777891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.240502 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.000 local terms energy: -154.812925 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -588.689890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.689890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968747 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.000 local terms energy: -160.436071 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -571.938122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503366 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.043 local terms energy: -150.685262 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -560.558887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.558887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967967 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.001 local terms energy: -152.699126 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -557.022045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208732 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.000 local terms energy: -145.992601 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.821 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: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -548.244610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.244610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.678579 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -155.934 Base-Backbone interact. energy: 0.050 local terms energy: -145.370502 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.013 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: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -607.431790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.431790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.724885 (E_RNA) where: Base-Base interactions energy: -440.035 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.357 local terms energy: -167.332945 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.151 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: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -605.123988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.123988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.627506 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.001 local terms energy: -165.129602 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.108 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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -598.399089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618784 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.002 local terms energy: -160.105401 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -578.134044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.513416 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.290 local terms energy: -154.171011 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.161 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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -582.538245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.538245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294768 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.004 local terms energy: -153.977972 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -575.761578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055014 (E_RNA) where: Base-Base interactions energy: -418.045 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.002 local terms energy: -158.007207 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -563.545839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.545839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867147 (E_RNA) where: Base-Base interactions energy: -421.245 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.002 local terms energy: -143.974240 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -568.348107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.348107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.607703 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.076 local terms energy: -146.919714 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -559.902567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.902567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332342 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.576 local terms energy: -140.611632 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.648 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -539.412138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.412138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.616163 (E_RNA) where: Base-Base interactions energy: -407.540 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.006 local terms energy: -132.069705 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -45.972 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: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.196881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.356212 (E_RNA) where: Base-Base interactions energy: -438.165 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.002 local terms energy: -169.188705 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -611.561151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.561151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.062501 (E_RNA) where: Base-Base interactions energy: -448.177 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.002 local terms energy: -163.884250 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -584.067623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.067623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215891 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.241 local terms energy: -154.936261 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -594.754028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946114 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.010 local terms energy: -162.455212 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -577.641894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.641894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752699 (E_RNA) where: Base-Base interactions energy: -427.091 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.042 local terms energy: -150.619040 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -580.438898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.685881 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.044 local terms energy: -154.073147 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -569.740252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272579 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.004 local terms energy: -148.099989 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -554.085747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.085747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.460040 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.010 local terms energy: -137.987979 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -48.960 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -553.146433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.146433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.607943 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.085 local terms energy: -134.915289 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -548.785481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.785481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.104526 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.006 local terms energy: -138.240376 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -607.105788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.262605 (E_RNA) where: Base-Base interactions energy: -437.526 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.163 local terms energy: -169.573487 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -603.856527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.856527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184761 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.017 local terms energy: -164.055231 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -601.394661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.394661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.512488 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -160.818974 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.580 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -586.316644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.316644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.510616 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.001 local terms energy: -157.179961 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.739 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: 340 Temperature: 1.100000 Total energy: -581.413639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.413639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.772113 (E_RNA) where: Base-Base interactions energy: -431.371 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.001 local terms energy: -150.570706 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -574.032465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197278 (E_RNA) where: Base-Base interactions energy: -423.387 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.043 local terms energy: -150.767577 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -49.409 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -567.185789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.368837 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.020 local terms energy: -143.345044 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -564.736935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882059 (E_RNA) where: Base-Base interactions energy: -420.025 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.239 local terms energy: -144.617673 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -556.775576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.360137 (E_RNA) where: Base-Base interactions energy: -416.158 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.002 local terms energy: -141.200280 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -555.259164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.259164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.588163 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.581 local terms energy: -142.622288 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -615.315583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.315583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.362473 (E_RNA) where: Base-Base interactions energy: -444.967 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.001 local terms energy: -170.394192 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.214 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: 341 Temperature: 0.950000 Total energy: -599.632073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.810073 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.001 local terms energy: -162.062741 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.439 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: 341 Temperature: 1.000000 Total energy: -596.366669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.366669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768115 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.001 local terms energy: -165.809888 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -582.562033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.562033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648135 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.003 local terms energy: -152.120232 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -577.175452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.175452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396120 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.001 local terms energy: -154.076065 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -566.332087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.332087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490577 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.002 local terms energy: -150.692325 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -566.197534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605602 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.004 local terms energy: -138.478608 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.025 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: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -550.467903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673356 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.092 local terms energy: -137.728405 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -47.755 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -568.259271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.259271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.605261 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.575 local terms energy: -142.897918 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -49.520 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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -550.718094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.518855 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.002 local terms energy: -131.578486 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.929884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.929884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.966313 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.002 local terms energy: -163.215754 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -608.161050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.161050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333598 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -177.889 Base-Backbone interact. energy: -0.001 local terms energy: -163.034965 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -595.484006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.484006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835855 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.582100 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.724 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -578.076989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335753 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.004 local terms energy: -148.457253 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -586.493060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681643 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.000 local terms energy: -155.916236 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -565.761040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.761040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.124009 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.001 local terms energy: -138.053915 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -555.296267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.582846 (E_RNA) where: Base-Base interactions energy: -405.623 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.132 local terms energy: -149.827896 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -561.784619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.502183 (E_RNA) where: Base-Base interactions energy: -411.847 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.001 local terms energy: -150.654323 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -549.031512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.031512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811265 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.060 local terms energy: -141.219746 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -555.687816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.687816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.419434 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.006 local terms energy: -141.974504 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -48.289 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.556871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.556871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.723879 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.123 local terms energy: -168.607776 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.768394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.849076 (E_RNA) where: Base-Base interactions energy: -444.301 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.000 local terms energy: -158.547903 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -596.035221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.035221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.428723 (E_RNA) where: Base-Base interactions energy: -439.273 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.001 local terms energy: -157.154425 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.150 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -589.213619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.213619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772249 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -166.353 Base-Backbone interact. energy: 0.265 local terms energy: -161.907234 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.107 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: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -584.272520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.272520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.379464 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.370 local terms energy: -149.876775 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -566.094282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.741123 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.003 local terms energy: -145.581422 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -570.294751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956887 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.158 local terms energy: -151.632843 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -553.434328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.434328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822895 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.438 local terms energy: -140.832882 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -45.539 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: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -560.407481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.407481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.985544 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.005 local terms energy: -147.145785 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -49.039 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -545.274660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.274660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690104 (E_RNA) where: Base-Base interactions energy: -413.437 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.800 local terms energy: -131.453112 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -45.148 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: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -606.428768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.428768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.748279 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.002 local terms energy: -167.893272 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -613.527339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.527339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.612790 (E_RNA) where: Base-Base interactions energy: -445.902 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.002 local terms energy: -167.709267 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.630 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -594.231612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.231612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.337497 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.001 local terms energy: -165.076793 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -594.601653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.601653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.958181 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.020 local terms energy: -157.546080 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -580.366864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.366864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545720 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.241 local terms energy: -152.649804 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.861 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: 344 Temperature: 1.150000 Total energy: -575.883438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.302479 (E_RNA) where: Base-Base interactions energy: -421.757 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.588 local terms energy: -153.958034 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -574.329063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.329063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.691975 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.004 local terms energy: -146.429463 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -567.948523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.948523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724360 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.100090 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -546.577632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.577632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907678 (E_RNA) where: Base-Base interactions energy: -414.722 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.002 local terms energy: -132.184363 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -551.786259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.786259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.031121 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -157.667 Base-Backbone interact. energy: 1.099 local terms energy: -141.791747 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -46.830 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -607.392926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.392926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.535161 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.014 local terms energy: -172.451869 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.047 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -601.803110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.803110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.024963 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.001 local terms energy: -162.131913 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.486 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -592.157335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.157335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.390984 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.292 local terms energy: -152.492733 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -48.656 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -587.841042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187357 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.002 local terms energy: -163.292702 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -48.421 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: 345 Temperature: 1.100000 Total energy: -586.422114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530950 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.044 local terms energy: -149.657408 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -575.947405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.078911 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.001 local terms energy: -143.132893 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -564.945905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.945905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.099440 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.001 local terms energy: -140.489456 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -554.954532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.530619 (E_RNA) where: Base-Base interactions energy: -409.200 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.156 local terms energy: -146.512364 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -541.894958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.894958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.179942 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.001 local terms energy: -136.436954 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -44.014 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -542.612893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186832 (E_RNA) where: Base-Base interactions energy: -405.017 where: short stacking energy: -150.713 Base-Backbone interact. energy: 1.813 local terms energy: -139.982438 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -606.494129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.648614 (E_RNA) where: Base-Base interactions energy: -444.774 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.000 local terms energy: -161.874220 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -604.897497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.897497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.990727 (E_RNA) where: Base-Base interactions energy: -448.316 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.001 local terms energy: -156.673611 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.163 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -591.639209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.639209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.828777 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.013 local terms energy: -160.822728 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.270 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -588.746304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290427 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -173.518 Base-Backbone interact. energy: -0.001 local terms energy: -153.415550 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -47.178 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -575.831726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154951 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.011 local terms energy: -153.926369 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -577.352180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.352180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643775 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.002 local terms energy: -156.636233 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -561.507426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853922 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.280 local terms energy: -145.740554 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -554.826801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.338389 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.002 local terms energy: -139.204748 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.147 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -554.566880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.566880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152368 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.166 local terms energy: -143.871952 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -558.015949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.015949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.315687 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.001 local terms energy: -151.384060 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -614.378337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.378337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.592880 (E_RNA) where: Base-Base interactions energy: -446.492 where: short stacking energy: -175.966 Base-Backbone interact. energy: -0.001 local terms energy: -168.099821 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -597.213239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825033 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.001 local terms energy: -158.123343 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -600.127925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.127925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.407417 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.002 local terms energy: -164.137773 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.412 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: 347 Temperature: 1.050000 Total energy: -592.057457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473076 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.126 local terms energy: -155.895227 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -581.284611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.284611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487725 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.011 local terms energy: -153.055299 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.972978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.972978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.242841 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.043 local terms energy: -155.772936 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -567.442228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560442 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.016 local terms energy: -143.346588 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -46.803 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -573.441301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.631170 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.002 local terms energy: -153.179893 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.745 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: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -555.211081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596040 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.001 local terms energy: -144.266160 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -550.649541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.649541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.929834 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.001 local terms energy: -137.876756 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -47.179 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -607.266268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.266268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.342251 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.000 local terms energy: -166.473189 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -603.569000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.569000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.719853 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.002 local terms energy: -166.277561 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -602.618677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.799623 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.002 local terms energy: -163.679617 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -52.443 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -593.968519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.968519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.279574 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.015 local terms energy: -158.452463 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.524 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -589.144076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.144076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.371902 (E_RNA) where: Base-Base interactions energy: -435.908 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.575 local terms energy: -152.888657 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.466 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -575.648049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.993941 (E_RNA) where: Base-Base interactions energy: -422.379 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.311 local terms energy: -153.303983 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -574.990897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.384141 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.041 local terms energy: -150.641821 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -562.111625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.111625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.390552 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.006 local terms energy: -147.659900 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.800 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -550.193349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.193349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912951 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.038 local terms energy: -151.650821 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -49.442 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: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -544.765087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.765087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678900 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.212 local terms energy: -136.802110 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -46.745 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -612.022947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.022947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.247872 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -176.159 Base-Backbone interact. energy: -0.001 local terms energy: -166.103327 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -51.698 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -609.445071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.445071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.051546 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.280 local terms energy: -163.222881 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -601.412963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.412963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515756 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.001 local terms energy: -158.848349 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -591.434576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.606869 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.002 local terms energy: -152.938523 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -585.953605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.257567 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -160.319071 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.863 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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -578.129837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409626 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.123 local terms energy: -155.723788 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -574.168461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.168461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.381547 (E_RNA) where: Base-Base interactions energy: -427.758 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.001 local terms energy: -146.622777 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -558.660721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.660721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903844 (E_RNA) where: Base-Base interactions energy: -411.356 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.196 local terms energy: -147.351919 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -556.151660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.151660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.480446 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.005 local terms energy: -134.399599 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -547.677178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.677178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.939106 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.006 local terms energy: -139.706452 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -47.084 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: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -614.165736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.165736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.378445 (E_RNA) where: Base-Base interactions energy: -446.544 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.002 local terms energy: -167.832584 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -607.986163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.986163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.455643 (E_RNA) where: Base-Base interactions energy: -449.041 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.116 local terms energy: -159.298221 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -596.598172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.598172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720472 (E_RNA) where: Base-Base interactions energy: -443.011 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.000 local terms energy: -154.076566 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -591.147896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496010 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.001 local terms energy: -151.791768 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -580.296922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.296922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565305 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.002 local terms energy: -153.342196 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -584.175319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.175319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243020 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.413 local terms energy: -151.860468 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -564.120497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.120497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.478217 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.002 local terms energy: -140.780452 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -562.072291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.072291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274047 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.295 local terms energy: -148.024545 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.085 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: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -559.805751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.805751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.336349 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.122 local terms energy: -149.533494 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -536.391634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.391634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952759 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.011 local terms energy: -134.110027 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -609.696261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.696261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.785052 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.003 local terms energy: -170.371939 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -603.946567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.946567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284169 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.041 local terms energy: -164.528643 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.293 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -598.616117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.616117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941737 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.001 local terms energy: -168.372887 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -592.128597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.211381 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.004 local terms energy: -165.542723 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -589.325440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653638 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.002 local terms energy: -160.704091 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -580.889131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054091 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.010 local terms energy: -154.485144 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -572.789367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.789367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412413 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.002 local terms energy: -145.809424 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -49.069 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: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -563.955405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031413 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.414 local terms energy: -141.398285 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -49.025 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -560.519629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.896492 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.001 local terms energy: -152.861940 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -553.553306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.553306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.177448 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.324 local terms energy: -146.140132 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.564 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -615.779297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.779297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.842820 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.000 local terms energy: -168.638478 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -51.357 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: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -604.184502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.235222 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.002 local terms energy: -161.855889 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -588.420473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.420473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.771472 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.693 local terms energy: -163.270354 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -47.392 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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -590.435991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.794055 (E_RNA) where: Base-Base interactions energy: -427.348 where: short stacking energy: -162.919 Base-Backbone interact. energy: 0.158 local terms energy: -163.614119 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.358 (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: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -587.365823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.365823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484991 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.001 local terms energy: -148.685888 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -49.289 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: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -579.612089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.612089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.692881 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.002 local terms energy: -152.410331 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -47.630 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -567.433219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.433219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.691889 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.001 local terms energy: -140.589732 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -554.016972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.268477 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.002 local terms energy: -138.709927 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -559.317209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.473597 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.004 local terms energy: -147.828241 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -556.733742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.882888 (E_RNA) where: Base-Base interactions energy: -425.400 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.003 local terms energy: -131.479811 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -48.558 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: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -605.242170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.478718 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.163 local terms energy: -163.791270 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.554 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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -605.377871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.377871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.607603 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.002 local terms energy: -164.610345 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.675 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -582.554275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004967 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.123 local terms energy: -162.631918 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -601.918696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.918696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.317205 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.004 local terms energy: -163.726095 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -580.356484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021569 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.001 local terms energy: -156.007638 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.665 (S_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: 353 Temperature: 1.150000 Total energy: -585.617161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999629 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.001 local terms energy: -155.089580 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -571.024268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.024268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577700 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.001 local terms energy: -149.028636 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.128 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: 353 Temperature: 1.250000 Total energy: -559.443636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748266 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.001 local terms energy: -139.487314 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -554.723981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332320 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.000 local terms energy: -143.437616 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -48.782 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -546.435409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.823817 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.003 local terms energy: -129.033518 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -612.807404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.807404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.999479 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.000 local terms energy: -168.050486 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -606.680837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.680837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846671 (E_RNA) where: Base-Base interactions energy: -446.789 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.001 local terms energy: -160.056497 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -583.356354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.549292 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.008 local terms energy: -146.931473 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -47.101 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: 354 Temperature: 1.050000 Total energy: -589.979063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.979063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.608547 (E_RNA) where: Base-Base interactions energy: -436.085 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.003 local terms energy: -155.506916 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -583.112823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442849 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.001 local terms energy: -157.591730 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -580.968388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519372 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.585 local terms energy: -153.116153 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -575.460061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.718096 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.004 local terms energy: -152.466920 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -563.949391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.479023 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.002 local terms energy: -144.529790 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -542.102204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.102204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782005 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.024 local terms energy: -146.532207 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -546.261776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.261776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.769956 (E_RNA) where: Base-Base interactions energy: -407.348 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.070 local terms energy: -139.352064 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -614.605999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.605999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.811704 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -175.103 Base-Backbone interact. energy: -0.000 local terms energy: -170.532800 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -52.446 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: 355 Temperature: 0.950000 Total energy: -611.950149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.950149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.294209 (E_RNA) where: Base-Base interactions energy: -446.190 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.000 local terms energy: -166.103478 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -51.949 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -580.725215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903090 (E_RNA) where: Base-Base interactions energy: -420.516 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.004 local terms energy: -160.383568 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -588.760854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.760854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919351 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.002 local terms energy: -167.396810 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -584.055206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.055206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337927 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.158 local terms energy: -150.160335 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -588.735589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.896171 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.002 local terms energy: -155.101858 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -565.002618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398172 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.156 local terms energy: -145.582030 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -559.571385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.571385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802563 (E_RNA) where: Base-Base interactions energy: -413.334 where: short stacking energy: -155.321 Base-Backbone interact. energy: 0.278 local terms energy: -146.746711 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -543.829762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.829762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.396498 (E_RNA) where: Base-Base interactions energy: -406.592 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.002 local terms energy: -137.802456 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -532.558616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.558616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.019335 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.001 local terms energy: -128.244290 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -610.423268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.423268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.668961 (E_RNA) where: Base-Base interactions energy: -443.172 where: short stacking energy: -176.818 Base-Backbone interact. energy: -0.001 local terms energy: -167.495232 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -607.517684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.517684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.708087 (E_RNA) where: Base-Base interactions energy: -449.133 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.042 local terms energy: -158.533017 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -596.932549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304978 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.001 local terms energy: -162.412080 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -581.846601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985213 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.002 local terms energy: -152.990602 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -47.935 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: 356 Temperature: 1.100000 Total energy: -586.227263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.227263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.457460 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.001 local terms energy: -161.140284 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.871 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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -574.284375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.284375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.612888 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -149.142031 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -559.417158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.417158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658163 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.240 local terms energy: -147.204083 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -562.588750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.588750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.948077 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.123 local terms energy: -138.324578 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -561.922221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.922221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.064745 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.004 local terms energy: -149.162998 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -539.188853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.188853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782949 (E_RNA) where: Base-Base interactions energy: -397.170 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.245 local terms energy: -142.368057 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -610.951785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.951785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.195216 (E_RNA) where: Base-Base interactions energy: -446.546 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.002 local terms energy: -164.647476 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -604.063510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.063510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277548 (E_RNA) where: Base-Base interactions energy: -445.428 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.041 local terms energy: -158.808511 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.170 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: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -598.293234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.293234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506448 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.280 local terms energy: -160.464110 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -602.457029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.575109 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.008 local terms energy: -163.663973 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -576.717400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832760 (E_RNA) where: Base-Base interactions energy: -435.241 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.632 local terms energy: -140.960149 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -49.887 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: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -579.518053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.518053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.807803 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.002 local terms energy: -148.678670 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -572.287314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710476 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.002 local terms energy: -157.884247 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -556.176231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.176231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.525393 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.005 local terms energy: -134.925180 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -553.259886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.259886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.565400 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.489 local terms energy: -134.921842 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -540.253192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671614 (E_RNA) where: Base-Base interactions energy: -400.643 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.005 local terms energy: -140.161545 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -608.910478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.910478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.001822 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -172.723 Base-Backbone interact. energy: -0.001 local terms energy: -165.874470 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.575 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: 358 Temperature: 0.950000 Total energy: -598.975157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.467948 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.328 local terms energy: -162.991551 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.380 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -586.850489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302943 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.037 local terms energy: -151.406180 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -587.579035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.806943 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.002 local terms energy: -159.071095 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -583.750296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194575 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.003 local terms energy: -158.226716 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -575.343693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.343693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.712037 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.056 local terms energy: -159.280938 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -566.629343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.629343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962946 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.159 local terms energy: -140.697416 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -46.905 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: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -558.023134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.023134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.125740 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.021 local terms energy: -144.075881 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -545.960631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.960631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.305200 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.005 local terms energy: -132.735323 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -542.430842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.430842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.872656 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.130 local terms energy: -135.495005 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -616.238802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.238802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.337318 (E_RNA) where: Base-Base interactions energy: -448.151 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.006 local terms energy: -168.179848 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -599.306660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.306660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655593 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.001 local terms energy: -164.719550 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.686 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.902142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020166 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.002 local terms energy: -156.992135 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.666 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: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -601.099646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.257140 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.005 local terms energy: -162.988786 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -47.973 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: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -584.902477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046483 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.043 local terms energy: -149.289620 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -573.060370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.060370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640671 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.003 local terms energy: -152.025318 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -562.869062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.015318 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.001 local terms energy: -142.173321 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -48.068 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -565.739344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158926 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.002 local terms energy: -144.981394 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -542.379040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.379040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.981270 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.005 local terms energy: -148.012785 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -540.358047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845824 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.009 local terms energy: -141.172008 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -47.171 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -612.608602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.608602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.856724 (E_RNA) where: Base-Base interactions energy: -442.060 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.815 local terms energy: -169.981847 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -595.097001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216887 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.003 local terms energy: -161.325699 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -597.005782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208840 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -165.044 Base-Backbone interact. energy: 1.190 local terms energy: -170.184058 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -591.610844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.610844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.794082 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.001 local terms energy: -162.125535 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.389 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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -575.153416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.153416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.485179 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.290 local terms energy: -148.174157 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -566.666506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.883748 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.086 local terms energy: -146.062663 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -567.139880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.139880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.570441 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.004 local terms energy: -154.428537 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -547.608627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.608627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.815991 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.123 local terms energy: -137.816492 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -48.147 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -553.456788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.456788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.127267 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.001 local terms energy: -142.516148 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -552.365761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.365761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.167737 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.003 local terms energy: -145.091441 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -612.749901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.749901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.080046 (E_RNA) where: Base-Base interactions energy: -451.269 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.001 local terms energy: -161.809711 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.010977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.330207 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.166 local terms energy: -167.009367 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -595.868334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.224655 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.592 local terms energy: -166.785640 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -584.835540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349039 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.002 local terms energy: -156.942507 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -52.654 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -585.955637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.955637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129083 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.000 local terms energy: -150.953179 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.737 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -563.123480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505355 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.003 local terms energy: -141.861642 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -579.066604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.066604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.321667 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -151.017658 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -571.403250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.403250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642589 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.001 local terms energy: -153.684146 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -547.417570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.417570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913843 (E_RNA) where: Base-Base interactions energy: -412.478 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.003 local terms energy: -135.432558 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -544.890358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.890358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572109 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.011 local terms energy: -143.550048 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -601.033552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.033552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341222 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -175.253 Base-Backbone interact. energy: -0.001 local terms energy: -155.518317 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -603.236047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.631331 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.041 local terms energy: -161.981251 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -586.429600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.429600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.650822 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.011 local terms energy: -151.340879 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -584.867595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.867595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990990 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -167.608 Base-Backbone interact. energy: 0.050 local terms energy: -145.467859 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -587.797280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.194459 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.004 local terms energy: -163.469549 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -571.417017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594910 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.008 local terms energy: -149.972444 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.376 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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -572.134968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.561793 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.002 local terms energy: -156.296734 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.038 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: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -566.025613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422781 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.023 local terms energy: -139.981013 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -556.142245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.142245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.273070 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.034 local terms energy: -147.261725 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -47.891 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -552.313661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.313661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.880423 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.122 local terms energy: -137.020807 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -611.919858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.919858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.012462 (E_RNA) where: Base-Base interactions energy: -447.135 where: short stacking energy: -178.593 Base-Backbone interact. energy: -0.006 local terms energy: -164.871396 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -597.245819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419597 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.000 local terms energy: -157.986060 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.359 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: 363 Temperature: 1.000000 Total energy: -598.178316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.178316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776373 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.001 local terms energy: -161.239497 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -49.346 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -589.946554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.946554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284342 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.006 local terms energy: -153.071121 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -584.227076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.508230 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.001 local terms energy: -161.449700 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -574.743407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.743407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.162241 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.633 local terms energy: -152.826258 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -565.249082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396873 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.001 local terms energy: -139.731845 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -51.051 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -560.478496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.478496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.631319 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.005 local terms energy: -139.819136 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -50.162 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -557.806207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.806207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.196501 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.005 local terms energy: -148.023797 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -561.034466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299364 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.002 local terms energy: -147.208965 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -603.550914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.641071 (E_RNA) where: Base-Base interactions energy: -444.875 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.008 local terms energy: -159.203757 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -605.981858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.981858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.269509 (E_RNA) where: Base-Base interactions energy: -440.950 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.001 local terms energy: -165.318610 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -593.989944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.251300 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -163.301 Base-Backbone interact. energy: 0.454 local terms energy: -165.466892 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -592.385904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.385904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.483284 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.000 local terms energy: -158.681531 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -579.698656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967422 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.280 local terms energy: -152.220963 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.200 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -577.659851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.659851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000229 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.002 local terms energy: -146.372792 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.206 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -567.701235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.091526 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.001 local terms energy: -149.822143 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -561.647619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.647619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046486 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -155.772 Base-Backbone interact. energy: 0.073 local terms energy: -147.753205 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -564.185237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.185237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551774 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.041 local terms energy: -138.380216 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -559.152749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.995183 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.001 local terms energy: -151.232892 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.637 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -602.496494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.496494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.641171 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.001 local terms energy: -158.394646 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -597.252552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.626896 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -168.040 Base-Backbone interact. energy: 1.679 local terms energy: -166.870539 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -601.383031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.383031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552277 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.002 local terms energy: -164.390045 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -587.114843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505771 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.045 local terms energy: -154.792438 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -578.865901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263525 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -173.618 Base-Backbone interact. energy: -0.000 local terms energy: -144.461073 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -576.073677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.286332 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.214 local terms energy: -145.635652 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -47.443 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -564.147648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.474681 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.006 local terms energy: -148.017024 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -48.203 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: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -559.364281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.955671 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.008 local terms energy: -144.443513 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -47.342 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: 365 Temperature: 1.300000 Total energy: -556.929742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.148192 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.001 local terms energy: -138.218708 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -547.063827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.872566 (E_RNA) where: Base-Base interactions energy: -407.117 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.004 local terms energy: -140.752156 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -49.932 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -610.508189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.508189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639179 (E_RNA) where: Base-Base interactions energy: -446.166 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.002 local terms energy: -164.892414 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -594.963329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.963329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.504717 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -167.781 Base-Backbone interact. energy: 0.232 local terms energy: -159.410210 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -593.904266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.904266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.285959 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.003 local terms energy: -161.985407 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.854 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: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -597.057592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407735 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.003 local terms energy: -159.446031 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -580.010661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.010661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308714 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.004 local terms energy: -153.860804 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.950 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: 366 Temperature: 1.150000 Total energy: -569.741821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154495 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.001 local terms energy: -142.060816 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -575.641464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.641464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924648 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.000 local terms energy: -144.568714 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -563.530017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075180 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.290 local terms energy: -137.349621 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -565.183468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612915 (E_RNA) where: Base-Base interactions energy: -409.238 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.053 local terms energy: -156.321978 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -541.313350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.313350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.287697 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.017 local terms energy: -140.472553 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -612.050381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.050381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109600 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.001 local terms energy: -168.230589 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -600.232888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.232888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.681757 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.043 local terms energy: -166.417952 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -594.555388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.555388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919703 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.002 local terms energy: -156.858514 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -605.640350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.070083 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.002 local terms energy: -167.964607 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -579.798479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569065 (E_RNA) where: Base-Base interactions energy: -418.440 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.006 local terms energy: -162.122945 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.544 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: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -576.026368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.445912 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.003 local terms energy: -148.371530 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.047 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: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -577.467999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108702 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.289 local terms energy: -159.431721 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -51.252 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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -559.403734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.403734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916417 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.033 local terms energy: -147.699228 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -49.484 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -541.554823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.554823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.689601 (E_RNA) where: Base-Base interactions energy: -408.820 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.003 local terms energy: -132.923207 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -544.260163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805100 (E_RNA) where: Base-Base interactions energy: -404.989 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.007 local terms energy: -139.808918 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -612.986493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.986493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.082020 (E_RNA) where: Base-Base interactions energy: -447.920 where: short stacking energy: -175.245 Base-Backbone interact. energy: -0.001 local terms energy: -165.602782 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -604.841196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.841196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.008302 (E_RNA) where: Base-Base interactions energy: -444.509 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.000 local terms energy: -160.499253 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.490 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -599.857779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.340805 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.173 local terms energy: -171.161310 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -588.420071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.420071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.654381 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.042 local terms energy: -161.257736 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -582.191798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.191798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520673 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.002 local terms energy: -149.942571 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -581.822900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.822900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.936889 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.002 local terms energy: -149.648510 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -585.027957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.379287 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.001 local terms energy: -147.839135 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -562.187786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.187786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.108018 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.004 local terms energy: -154.508877 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -47.043 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -532.135570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.610461 (E_RNA) where: Base-Base interactions energy: -411.713 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.004 local terms energy: -121.136270 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -545.841734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.841734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.223902 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.003 local terms energy: -136.521148 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -45.723 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: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -607.500446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.500446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.794355 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.172 local terms energy: -168.422920 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.644 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -603.138945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.138945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.650437 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.001 local terms energy: -165.289921 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -603.815590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.012676 (E_RNA) where: Base-Base interactions energy: -447.930 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.008 local terms energy: -156.074839 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -52.957 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -591.924213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178785 (E_RNA) where: Base-Base interactions energy: -428.271 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.000 local terms energy: -163.907360 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.616 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: 369 Temperature: 1.100000 Total energy: -583.646556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.646556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.833049 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.015 local terms energy: -155.707933 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -581.285026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407217 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.000 local terms energy: -161.803388 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -47.724 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: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -572.655049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.655049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.383606 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.004 local terms energy: -151.073001 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.758 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -540.014600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.182212 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.001 local terms energy: -130.074046 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -565.163527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528469 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.003 local terms energy: -141.467200 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -48.988 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -541.880634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107426 (E_RNA) where: Base-Base interactions energy: -402.799 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.242 local terms energy: -139.066465 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -612.070351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.070351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.439372 (E_RNA) where: Base-Base interactions energy: -446.289 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.001 local terms energy: -166.960794 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -602.519556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.519556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.779517 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.002 local terms energy: -165.149046 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -600.391052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.502407 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -172.254 Base-Backbone interact. energy: -0.001 local terms energy: -161.239791 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -592.356945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.562104 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.025 local terms energy: -157.220910 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -588.451720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.451720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.638270 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.280 local terms energy: -157.150221 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.422605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538431 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -161.372 Base-Backbone interact. energy: 0.147 local terms energy: -144.829138 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -51.553 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: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -548.616168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.616168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972666 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.004 local terms energy: -147.345012 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -573.152060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.152060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308707 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.001 local terms energy: -146.506031 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -51.605 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: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -562.247456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594925 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.001 local terms energy: -144.163727 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -547.043290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.528744 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.003 local terms energy: -136.559736 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -43.611 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -610.673302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.673302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.019077 (E_RNA) where: Base-Base interactions energy: -445.951 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.001 local terms energy: -165.067541 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.712 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -608.512007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.512007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.751667 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.001 local terms energy: -163.799468 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -52.967 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: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -594.610935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.610935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.814903 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.002 local terms energy: -160.665177 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -596.941580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362324 (E_RNA) where: Base-Base interactions energy: -436.873 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.007 local terms energy: -160.482473 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -50.078 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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -591.349934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468934 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.053 local terms energy: -152.862778 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.480 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: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -564.202657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.202657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331086 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.003 local terms energy: -138.372854 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -568.214384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.337115 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.002 local terms energy: -140.278185 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -560.464457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.464457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.638275 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.001 local terms energy: -150.207004 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -45.534 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -562.678517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333087 (E_RNA) where: Base-Base interactions energy: -409.358 where: short stacking energy: -153.723 Base-Backbone interact. energy: 1.528 local terms energy: -155.503020 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -543.213157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.213157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.157504 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.002 local terms energy: -147.315280 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -606.515388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.662674 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.006 local terms energy: -163.872766 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -607.626677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.626677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.642156 (E_RNA) where: Base-Base interactions energy: -451.791 where: short stacking energy: -173.520 Base-Backbone interact. energy: -0.003 local terms energy: -155.848098 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -600.095053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.364076 (E_RNA) where: Base-Base interactions energy: -436.267 where: short stacking energy: -165.599 Base-Backbone interact. energy: 1.134 local terms energy: -165.230938 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -596.363707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.363707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.731863 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.283 local terms energy: -160.690780 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -583.717160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.017372 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.001 local terms energy: -160.933310 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -571.371232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.371232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823874 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.002 local terms energy: -151.198823 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -568.467247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.467247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.766576 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.009 local terms energy: -142.688443 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -552.769117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.769117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.065993 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.126 local terms energy: -136.796772 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -556.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.589158 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.005 local terms energy: -137.458940 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -549.301122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.923428 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.000 local terms energy: -146.016145 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -613.466268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.466268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.651495 (E_RNA) where: Base-Base interactions energy: -446.196 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.004 local terms energy: -167.451316 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -609.721571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.721571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.808162 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.000 local terms energy: -167.610535 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -600.057848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.057848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.375362 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.002 local terms energy: -154.299692 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -52.223 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: 373 Temperature: 1.050000 Total energy: -583.869592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.869592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968786 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.004 local terms energy: -150.181028 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -583.795983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.795983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.203796 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.002 local terms energy: -161.872738 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -566.031860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606382 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.072 local terms energy: -144.979077 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -576.208922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342453 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.004 local terms energy: -142.577606 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -563.406966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.406966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.605351 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.017 local terms energy: -141.200457 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -542.222993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.222993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.414759 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.012 local terms energy: -124.196213 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -552.986739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.986739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586938 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -156.696 Base-Backbone interact. energy: 0.364 local terms energy: -146.515960 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -605.308150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.308150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.502115 (E_RNA) where: Base-Base interactions energy: -444.276 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.001 local terms energy: -161.224865 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -603.026130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.026130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464707 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.001 local terms energy: -165.845711 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -584.750988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.888524 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.053 local terms energy: -160.720149 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -583.144825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.269262 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.001 local terms energy: -156.499305 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -595.674647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.674647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993014 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.041 local terms energy: -164.725661 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -580.197456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.197456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351721 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -164.571 Base-Backbone interact. energy: 0.073 local terms energy: -154.392309 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.919 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -564.504914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594738 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.005 local terms energy: -145.965711 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.894 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -565.622698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.622698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015392 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.008 local terms energy: -147.258483 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -558.426751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.786342 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.002 local terms energy: -141.133677 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -547.844970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.844970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.295380 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.003 local terms energy: -142.068013 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -609.589512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.589512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.750015 (E_RNA) where: Base-Base interactions energy: -447.997 where: short stacking energy: -175.156 Base-Backbone interact. energy: -0.001 local terms energy: -161.752038 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -591.796612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825097 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.007 local terms energy: -155.344884 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -591.347145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671695 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -163.941124 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -587.059526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148690 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.007 local terms energy: -153.645441 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -50.949 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -580.163972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444545 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.002 local terms energy: -152.889437 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -588.437129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.437129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606711 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -161.667047 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -567.196128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.196128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385966 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.004 local terms energy: -145.379605 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -561.148395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.148395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269685 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.217 local terms energy: -152.142622 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.493 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -552.532117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.532117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082840 (E_RNA) where: Base-Base interactions energy: -409.911 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.011 local terms energy: -143.160195 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -530.993472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.993472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.698677 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.002 local terms energy: -135.171772 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -601.211579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519545 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.001 local terms energy: -167.653331 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -601.260282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.260282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.600003 (E_RNA) where: Base-Base interactions energy: -445.047 where: short stacking energy: -173.518 Base-Backbone interact. energy: -0.001 local terms energy: -156.552422 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -49.805 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: 376 Temperature: 1.000000 Total energy: -585.757541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813092 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.003 local terms energy: -157.857896 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -582.841264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.841264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109874 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.289 local terms energy: -146.756424 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -584.744707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227791 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.002 local terms energy: -157.765505 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -576.509254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.509254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761339 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.003 local terms energy: -153.269124 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -572.661718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.661718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.107327 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.125 local terms energy: -147.367229 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -563.844744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279840 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.005 local terms energy: -135.304192 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -50.936 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: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -554.255398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.255398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.651049 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.027 local terms energy: -140.930294 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -48.951 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -553.612480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.612480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171794 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.018 local terms energy: -134.085592 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -48.167 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: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -607.638167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.638167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.707075 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -175.828 Base-Backbone interact. energy: -0.005 local terms energy: -165.070162 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -595.969828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.969828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209825 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.000 local terms energy: -164.277752 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -587.397420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832049 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.584 local terms energy: -154.769562 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.734 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: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -597.421781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.421781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.725400 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.041 local terms energy: -161.793986 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -576.767128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.767128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057064 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.001 local terms energy: -145.672186 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -575.030540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.030540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.188607 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.123 local terms energy: -151.341870 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -569.659675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.659675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.848444 (E_RNA) where: Base-Base interactions energy: -429.397 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.001 local terms energy: -140.450167 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -563.083623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.083623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.356789 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.001 local terms energy: -133.823563 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -50.121 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: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -552.025311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.604024 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.290 local terms energy: -146.766812 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -541.264311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.264311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.556237 (E_RNA) where: Base-Base interactions energy: -399.181 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.004 local terms energy: -142.370994 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -45.222 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -605.871007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.871007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.035164 (E_RNA) where: Base-Base interactions energy: -449.326 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.000 local terms energy: -156.708713 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -593.534816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.534816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973031 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.002 local terms energy: -166.330648 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.573 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: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -600.707031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.707031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.815880 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -169.689 Base-Backbone interact. energy: 0.030 local terms energy: -163.714229 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.832 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -591.721025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.721025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017952 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.007 local terms energy: -158.232564 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -582.152521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571721 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.008 local terms energy: -152.025310 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.247 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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -582.683978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012551 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.002 local terms energy: -157.041753 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -563.371524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.371524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.642817 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.005 local terms energy: -146.010217 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -559.263098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.263098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928067 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.002 local terms energy: -133.225621 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.665 (S_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: 378 Temperature: 1.300000 Total energy: -557.281094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.281094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632570 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.586 local terms energy: -134.681565 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -559.176072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796723 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.027 local terms energy: -139.444044 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -608.248211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.248211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.357483 (E_RNA) where: Base-Base interactions energy: -447.775 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.001 local terms energy: -160.581507 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.407 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.312696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.312696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.387009 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.006 local terms energy: -166.998845 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -51.297 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: 379 Temperature: 1.000000 Total energy: -597.982444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.116436 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.000 local terms energy: -163.393516 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -601.878253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.878253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959503 (E_RNA) where: Base-Base interactions energy: -443.471 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.031 local terms energy: -158.457613 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -588.472355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905989 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.239 local terms energy: -150.262550 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -578.573607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.573607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667987 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.298 local terms energy: -145.261395 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -578.412570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564128 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.001 local terms energy: -156.237821 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -561.855369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.117152 (E_RNA) where: Base-Base interactions energy: -420.588 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.001 local terms energy: -141.527973 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -46.090 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: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -544.211745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.211745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.738068 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -154.888 Base-Backbone interact. energy: 3.548 local terms energy: -141.378351 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -545.577632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.577632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277972 (E_RNA) where: Base-Base interactions energy: -404.536 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.002 local terms energy: -141.739933 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.618594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.618594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.728878 (E_RNA) where: Base-Base interactions energy: -444.615 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.001 local terms energy: -164.125989 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -607.366039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.366039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.636319 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.123 local terms energy: -167.607945 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -50.055 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -603.524595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.524595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890859 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.001 local terms energy: -165.002280 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -593.843892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090483 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -173.774 Base-Backbone interact. energy: -0.001 local terms energy: -153.853218 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -581.621619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.804470 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.006 local terms energy: -155.954542 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -571.303702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978810 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.002 local terms energy: -143.221171 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -51.015 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: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -571.430700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.430700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696319 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.002 local terms energy: -158.314246 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -47.775 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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -551.744253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.744253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.746052 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.007 local terms energy: -141.919422 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -557.709034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.709034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.101400 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.003 local terms energy: -149.739651 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -547.854822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.854822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208794 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.029 local terms energy: -135.287019 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.842 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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -610.529052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.529052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.760347 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.211 local terms energy: -168.928556 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -597.306656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.560866 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -173.786 Base-Backbone interact. energy: -0.002 local terms energy: -155.040264 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -597.302936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.480374 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.004 local terms energy: -167.803313 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -594.880772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.082217 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.001 local terms energy: -161.630001 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -586.311664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.583023 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.000 local terms energy: -153.607405 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -581.388512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561434 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.005 local terms energy: -151.408733 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -570.593613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856326 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.003 local terms energy: -158.555988 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -560.603130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.603130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.843702 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.004 local terms energy: -147.113110 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -553.814169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702929 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.001 local terms energy: -144.185450 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -542.317528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.317528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504466 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.051 local terms energy: -140.192809 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -48.763 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -606.526479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.526479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.651504 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.008 local terms energy: -165.383804 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.946 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -604.203186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.287422 (E_RNA) where: Base-Base interactions energy: -442.373 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.002 local terms energy: -162.889188 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -592.881149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385874 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.001 local terms energy: -163.540167 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -595.777406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.947940 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.000 local terms energy: -167.349635 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -599.052537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228220 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.206 local terms energy: -166.167862 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -570.118953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.118953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321931 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.004 local terms energy: -160.597772 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -573.597441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466360 (E_RNA) where: Base-Base interactions energy: -419.110 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.211 local terms energy: -155.145041 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -564.649108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.649108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.848307 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.000 local terms energy: -152.493712 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -554.528552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964141 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.054 local terms energy: -142.461140 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -538.312745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.312745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680168 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.019 local terms energy: -121.311876 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -605.949503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.180488 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.041 local terms energy: -165.634474 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.688646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.688646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.759185 (E_RNA) where: Base-Base interactions energy: -440.277 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.122 local terms energy: -163.359268 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.940059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.940059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287204 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.423 local terms energy: -158.681939 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -49.073 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: 383 Temperature: 1.050000 Total energy: -597.010126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.010126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295856 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.001 local terms energy: -168.151016 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -593.701243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.701243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.868196 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.252 local terms energy: -160.890343 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -581.842396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.265535 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.000 local terms energy: -153.431204 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -48.942 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: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -563.031421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.031421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.341923 (E_RNA) where: Base-Base interactions energy: -422.035 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.025 local terms energy: -141.282545 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.332 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -560.981951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.981951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.165355 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.001 local terms energy: -142.479207 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -46.899 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: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -557.509522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.509522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.653570 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -155.624 Base-Backbone interact. energy: 1.314 local terms energy: -152.971164 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.150 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -548.417186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.417186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.365140 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.013 local terms energy: -135.972425 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -603.417314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.417314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.765071 (E_RNA) where: Base-Base interactions energy: -450.363 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.001 local terms energy: -153.401608 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -607.152597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.152597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.199080 (E_RNA) where: Base-Base interactions energy: -442.354 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.000 local terms energy: -164.844492 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -51.530 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -601.800373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.330163 (E_RNA) where: Base-Base interactions energy: -436.282 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.002 local terms energy: -166.046267 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -590.403275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.403275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553769 (E_RNA) where: Base-Base interactions energy: -440.995 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.001 local terms energy: -149.558321 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -577.806477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.943575 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.001 local terms energy: -149.774584 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -578.138881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.138881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311331 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.001 local terms energy: -152.597287 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.977 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -575.245327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.245327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393247 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.000 local terms energy: -146.443363 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.950 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -567.083946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.646030 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.050 local terms energy: -139.740540 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -565.009717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487460 (E_RNA) where: Base-Base interactions energy: -417.230 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.240 local terms energy: -148.017770 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -48.163 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -571.550609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.550609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081409 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.001 local terms energy: -145.913543 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -606.763398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.078398 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.159 local terms energy: -169.398115 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -605.875286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.875286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.968616 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.042 local terms energy: -166.648358 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -588.326729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.748553 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.000 local terms energy: -161.357990 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -599.262870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539073 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.156 local terms energy: -162.829359 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.865 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: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -576.232520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.526197 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.002 local terms energy: -149.795219 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -584.709798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.709798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959832 (E_RNA) where: Base-Base interactions energy: -438.680 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.004 local terms energy: -146.276243 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -571.454873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.454873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789119 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.006 local terms energy: -152.527845 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.121 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -554.318439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.132904 (E_RNA) where: Base-Base interactions energy: -413.743 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.008 local terms energy: -141.717841 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -551.440966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.440966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.805078 (E_RNA) where: Base-Base interactions energy: -407.358 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.022 local terms energy: -144.425033 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.679 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -540.805031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.805031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.063525 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.001 local terms energy: -139.781854 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -612.249218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.249218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.392098 (E_RNA) where: Base-Base interactions energy: -444.491 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.125 local terms energy: -167.776240 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -601.763005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.837032 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.001 local terms energy: -167.763909 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.513 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: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -600.881909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.881909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091962 (E_RNA) where: Base-Base interactions energy: -442.321 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.000 local terms energy: -158.770633 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -50.195 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -587.159858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.520836 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.002 local terms energy: -149.789237 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -49.984 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -586.727315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.727315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908943 (E_RNA) where: Base-Base interactions energy: -434.290 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.003 local terms energy: -152.616545 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -572.173806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.173806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472376 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.004 local terms energy: -153.322605 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -571.782919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.782919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149516 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.001 local terms energy: -146.708443 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -568.901015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009519 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.001 local terms energy: -142.141770 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -561.938530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397852 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.001 local terms energy: -144.755247 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -47.713 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -549.102191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.102191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.802808 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.011 local terms energy: -143.801067 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -615.783366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.783366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.837472 (E_RNA) where: Base-Base interactions energy: -452.849 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.002 local terms energy: -162.986664 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -594.009668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.009668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094728 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -164.853 Base-Backbone interact. energy: 0.082 local terms energy: -161.700140 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -595.633659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120586 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.238 local terms energy: -155.516518 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -592.630378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.630378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048427 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.002 local terms energy: -154.046885 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -595.596199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.596199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794049 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.002 local terms energy: -152.736228 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -50.609 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -563.699778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.699778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.917237 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.171 local terms energy: -138.645371 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -50.618 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -569.290567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634394 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.002 local terms energy: -136.540816 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -575.434312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.434312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.807311 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.001 local terms energy: -155.122937 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -556.297435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.439210 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.594 local terms energy: -140.792703 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -550.669648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.669648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.073776 (E_RNA) where: Base-Base interactions energy: -411.786 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.748 local terms energy: -138.540766 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -615.331343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.331343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.476342 (E_RNA) where: Base-Base interactions energy: -444.643 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.001 local terms energy: -170.832569 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -596.789786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.195255 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.013 local terms energy: -158.294867 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -599.461869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689569 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.047 local terms energy: -163.051688 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -51.632 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: 388 Temperature: 1.050000 Total energy: -583.893855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.893855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083436 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.002 local terms energy: -153.635937 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.565 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: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -580.808806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131252 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.130 local terms energy: -152.508649 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -574.624950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153203 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.000 local terms energy: -152.481425 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -559.154515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.154515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.436140 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.006 local terms energy: -141.224924 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -573.623113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.623113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945823 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.001 local terms energy: -154.664800 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -560.848533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.848533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.369337 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.000 local terms energy: -133.390213 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -536.739190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165625 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.000 local terms energy: -131.047018 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -609.244363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.244363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.431261 (E_RNA) where: Base-Base interactions energy: -447.119 where: short stacking energy: -174.100 Base-Backbone interact. energy: -0.000 local terms energy: -162.311822 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -611.964627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.964627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.009300 (E_RNA) where: Base-Base interactions energy: -449.373 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.001 local terms energy: -162.634872 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -52.715 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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -588.219691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.219691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510007 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.016 local terms energy: -162.068521 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.773 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: 389 Temperature: 1.050000 Total energy: -574.005291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.005291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.327448 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.010 local terms energy: -147.794724 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -579.842150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968132 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.001 local terms energy: -154.487587 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -568.443243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.443243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099746 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.005 local terms energy: -145.127703 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -46.019 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -562.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.767691 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.131 local terms energy: -142.951677 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.187 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: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -553.112119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.502675 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.001 local terms energy: -131.735054 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -48.493 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -548.963827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.963827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.200291 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.007 local terms energy: -130.425122 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -550.994381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.994381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584242 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.003 local terms energy: -138.759213 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -611.212863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.212863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.316118 (E_RNA) where: Base-Base interactions energy: -442.121 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.000 local terms energy: -169.194390 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -597.110256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251499 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.002 local terms energy: -165.628122 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -597.656292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.656292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894590 (E_RNA) where: Base-Base interactions energy: -447.312 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.002 local terms energy: -150.580794 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -47.909 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -582.992293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.092520 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.009 local terms energy: -152.828632 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -47.955 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: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -577.003526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.003526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205322 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.124 local terms energy: -150.036756 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.206 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: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -567.556392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.556392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.005427 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.042 local terms energy: -149.013773 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -578.662561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.662561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.917761 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.019 local terms energy: -152.426775 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -562.083582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.158464 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.025 local terms energy: -150.398261 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -553.983784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.299913 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.001 local terms energy: -144.537941 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -535.155629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.155629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.574954 (E_RNA) where: Base-Base interactions energy: -390.933 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.072 local terms energy: -145.569875 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -612.257429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.325910 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.000 local terms energy: -169.191937 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -605.382398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.382398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477526 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.296 local terms energy: -166.891245 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -595.244253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.244253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491206 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.279 local terms energy: -162.960885 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.230 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -587.880923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.912702 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.216 local terms energy: -150.864167 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -583.627159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898613 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.486 local terms energy: -152.834314 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -568.306897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.306897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.649555 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.014 local terms energy: -138.901433 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -569.589427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.589427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.858966 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -158.878 Base-Backbone interact. energy: 0.098 local terms energy: -147.522695 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -565.791621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.185945 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.001 local terms energy: -152.041235 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -544.626964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262756 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.009 local terms energy: -141.562189 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -544.909111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.909111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.148191 (E_RNA) where: Base-Base interactions energy: -410.433 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.031 local terms energy: -134.684388 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -608.622226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.622226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848337 (E_RNA) where: Base-Base interactions energy: -445.815 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.001 local terms energy: -163.032974 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -52.003 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -603.881773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.009475 (E_RNA) where: Base-Base interactions energy: -447.406 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.002 local terms energy: -156.601975 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -594.530735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.530735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683143 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.016 local terms energy: -157.731411 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -600.690643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.917860 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.000 local terms energy: -165.165329 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -579.597988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.597988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.024260 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.001 local terms energy: -151.206769 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.147 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: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -586.479190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.479190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.552636 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.122 local terms energy: -152.530027 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -579.396777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.396777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.713141 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.001 local terms energy: -149.697319 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -564.111275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.111275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.824256 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -146.809296 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.306 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: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -545.364785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.364785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.830068 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.268 local terms energy: -141.330969 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -550.938624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.126028 (E_RNA) where: Base-Base interactions energy: -407.452 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.001 local terms energy: -144.423265 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -604.330065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.598151 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.013 local terms energy: -164.647656 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -601.659247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.935987 (E_RNA) where: Base-Base interactions energy: -443.626 where: short stacking energy: -172.484 Base-Backbone interact. energy: 0.047 local terms energy: -158.356417 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.122 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -598.192733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.334701 (E_RNA) where: Base-Base interactions energy: -440.041 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.001 local terms energy: -158.292672 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.968 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -587.932460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.932460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.189330 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.001 local terms energy: -155.883940 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -588.134146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702200 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.005 local terms energy: -158.896761 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -568.763663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273950 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.043 local terms energy: -145.041076 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -47.013 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -575.863532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.863532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.198596 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.123 local terms energy: -152.901356 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -575.749810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957522 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.011 local terms energy: -145.048293 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -550.913001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.913001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.346591 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.005 local terms energy: -146.309461 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -46.877 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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -554.005434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.127170 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.002 local terms energy: -133.098760 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -605.628025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.628025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749875 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.048 local terms energy: -160.377916 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -602.310769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.310769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.699361 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.001 local terms energy: -164.633611 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -600.106930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159962 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.001 local terms energy: -163.347362 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -584.404402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.404402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767038 (E_RNA) where: Base-Base interactions energy: -430.108 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -154.658255 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -47.244 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: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -585.500657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562476 (E_RNA) where: Base-Base interactions energy: -439.106 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.001 local terms energy: -146.454964 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -589.367965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.740432 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.004 local terms energy: -166.118844 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.697 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: 394 Temperature: 1.200000 Total energy: -572.137948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406449 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.001 local terms energy: -145.911572 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -50.592 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -574.902642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.121039 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.002 local terms energy: -151.697740 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -549.514891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.514891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.701288 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.127 local terms energy: -141.280199 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -525.738101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.738101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.042346 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.005 local terms energy: -137.067996 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -43.156 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: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -598.917196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.917196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.230675 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.005 local terms energy: -166.146458 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -607.985732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.985732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.095296 (E_RNA) where: Base-Base interactions energy: -436.983 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.002 local terms energy: -171.110573 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -48.355 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -596.416746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.416746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.655407 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.000 local terms energy: -167.585560 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -589.864156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.864156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989691 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.001 local terms energy: -151.288420 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -579.641743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.641743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731123 (E_RNA) where: Base-Base interactions energy: -431.996 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.575 local terms energy: -147.160080 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -50.929 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: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -585.207386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.207386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919538 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.045 local terms energy: -156.724634 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.871 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -572.759440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.759440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128000 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.000 local terms energy: -158.584215 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -568.711059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.711059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127421 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.290 local terms energy: -145.533563 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -538.087013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.087013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.911772 (E_RNA) where: Base-Base interactions energy: -404.834 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.006 local terms energy: -134.071742 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -514.531951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.531951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.064297 (E_RNA) where: Base-Base interactions energy: -393.227 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.003 local terms energy: -121.834379 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -616.139978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.139978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.205710 (E_RNA) where: Base-Base interactions energy: -442.041 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.279 local terms energy: -173.885006 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -51.630 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -590.943569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271931 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.011 local terms energy: -158.057303 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -593.577962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891709 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.002 local terms energy: -159.194591 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -580.122034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268891 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.004 local terms energy: -142.551238 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -587.087643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227131 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.253 local terms energy: -155.385641 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -558.671199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.940628 (E_RNA) where: Base-Base interactions energy: -411.602 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.044 local terms energy: -147.294468 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -571.564838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.564838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127131 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.450 local terms energy: -142.025203 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -552.346679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607366 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -157.142 Base-Backbone interact. energy: 0.453 local terms energy: -135.457217 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.072 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: 396 Temperature: 1.300000 Total energy: -554.869920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.869920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466104 (E_RNA) where: Base-Base interactions energy: -408.628 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.006 local terms energy: -146.832224 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -529.897463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.897463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.139103 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -155.305 Base-Backbone interact. energy: 2.301 local terms energy: -131.894907 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -48.956 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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -613.061932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.061932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.121354 (E_RNA) where: Base-Base interactions energy: -446.151 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.000 local terms energy: -166.969669 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.233697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855377 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.000 local terms energy: -172.329991 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -584.548000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721052 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -168.850 Base-Backbone interact. energy: 1.134 local terms energy: -149.485555 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -585.754003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091431 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.002 local terms energy: -158.906733 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -45.958 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -582.795850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.795850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.920584 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.611 local terms energy: -155.457293 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -566.736035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032395 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.001 local terms energy: -136.164097 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -566.979226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035007 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.292 local terms energy: -154.000767 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.153 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: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -549.795265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.205461 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -156.242 Base-Backbone interact. energy: 1.745 local terms energy: -151.548734 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -564.657934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.657934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946712 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.024 local terms energy: -157.972107 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -526.853255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.853255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.337590 (E_RNA) where: Base-Base interactions energy: -392.449 where: short stacking energy: -147.204 Base-Backbone interact. energy: 0.005 local terms energy: -134.894017 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -607.598556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.598556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.874770 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.002 local terms energy: -167.532387 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.775 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: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -607.714945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768943 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.002 local terms energy: -166.842555 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -594.321657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.321657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594397 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.042 local terms energy: -160.928456 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -597.991253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052237 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.001 local terms energy: -155.515866 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -575.707254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.707254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005169 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.057 local terms energy: -156.529912 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -588.531852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.808597 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.001 local terms energy: -156.331927 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.011 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -567.603994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.603994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.777802 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.001 local terms energy: -142.804644 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -565.117523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.117523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.326464 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.005 local terms energy: -150.185689 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -555.292687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.292687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.437822 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.211 local terms energy: -145.054397 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -537.640563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.640563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242946 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.004 local terms energy: -129.555980 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -602.468464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.824067 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.005 local terms energy: -165.264992 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -596.878348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068192 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.005 local terms energy: -159.621741 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -48.464 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -594.961756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.362401 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.041 local terms energy: -164.632417 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -576.677731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167946 (E_RNA) where: Base-Base interactions energy: -418.003 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.213 local terms energy: -158.951808 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.681 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -579.728830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.728830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881103 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.001 local terms energy: -149.542713 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -49.453 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -580.506096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.984896 (E_RNA) where: Base-Base interactions energy: -423.023 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.004 local terms energy: -157.958429 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -52.603 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -564.365302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.365302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773380 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.870 local terms energy: -152.852089 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.830 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: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -572.798778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.358825 (E_RNA) where: Base-Base interactions energy: -416.937 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.013 local terms energy: -156.408721 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -49.640 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: 399 Temperature: 1.300000 Total energy: -553.979888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464674 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.002 local terms energy: -144.936200 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -509.529451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.529451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.976963 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -145.206 Base-Backbone interact. energy: -0.005 local terms energy: -124.751449 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -608.066980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.417820 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.000 local terms energy: -169.904984 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -595.684927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.684927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112383 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.171 local terms energy: -165.298923 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -596.510892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.703965 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.001 local terms energy: -152.433567 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -49.620 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.118935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471068 (E_RNA) where: Base-Base interactions energy: -438.825 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.122 local terms energy: -151.523876 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -578.963162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.963162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.097453 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.003 local terms energy: -154.996415 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -580.912158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.258094 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.005 local terms energy: -154.725905 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -570.462702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584891 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.041 local terms energy: -140.897179 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -50.165 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -560.983036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.983036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288649 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -162.404 Base-Backbone interact. energy: 0.609 local terms energy: -137.619072 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.849 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -552.972294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.972294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334335 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.294 local terms energy: -139.042360 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -529.142822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.142822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813846 (E_RNA) where: Base-Base interactions energy: -390.803 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.067 local terms energy: -138.944597 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.634767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979897 (E_RNA) where: Base-Base interactions energy: -449.052 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.004 local terms energy: -157.923849 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -601.663889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.663889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.721271 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.000 local terms energy: -163.481467 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -595.115083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426039 (E_RNA) where: Base-Base interactions energy: -439.887 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.015 local terms energy: -155.524522 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.336 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -587.014980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.014980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228911 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.001 local terms energy: -153.818745 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -47.854 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -585.555740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788667 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.002 local terms energy: -157.139501 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -50.405 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: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -574.558402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.764831 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.015 local terms energy: -150.202821 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -576.377516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101575 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.124 local terms energy: -160.903916 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -556.649456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.649456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067752 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.123 local terms energy: -145.292932 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -562.622282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.622282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.966637 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.005 local terms energy: -144.362127 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -547.048758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.048758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.595900 (E_RNA) where: Base-Base interactions energy: -405.331 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.240 local terms energy: -142.065245 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -605.314645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.314645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402362 (E_RNA) where: Base-Base interactions energy: -446.561 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.000 local terms energy: -158.840586 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -599.027167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.027167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.092192 (E_RNA) where: Base-Base interactions energy: -436.684 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.001 local terms energy: -162.406625 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -590.624708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.914316 (E_RNA) where: Base-Base interactions energy: -445.199 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.166 local terms energy: -145.549466 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.722 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -590.749785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.749785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026280 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.284 local terms energy: -169.165496 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -48.966 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -580.966577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.966577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.133562 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.003 local terms energy: -156.324555 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -576.786245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115176 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.004 local terms energy: -150.721411 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -566.745368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.829596 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.001 local terms energy: -142.837413 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -568.220096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.220096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.082886 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.003 local terms energy: -152.502806 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -539.967290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.967290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816728 (E_RNA) where: Base-Base interactions energy: -395.576 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.017 local terms energy: -145.925805 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -545.385615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.385615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530363 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.007 local terms energy: -136.133730 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -605.613154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.613154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023622 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.002 local terms energy: -168.370171 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -602.338936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436820 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.001 local terms energy: -162.079740 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -588.829109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.829109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270820 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.043 local terms energy: -150.922013 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -578.741904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.741904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.985815 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.002 local terms energy: -146.557989 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -50.370 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -593.058202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388061 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.005 local terms energy: -156.367382 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -576.821951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139551 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.035 local terms energy: -163.245358 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -576.925655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060542 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.001 local terms energy: -152.759101 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -566.158450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579119 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.010 local terms energy: -144.663942 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -47.188 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: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -547.210699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.210699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331305 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.450 local terms energy: -135.372751 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -48.893 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: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -544.337782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.337782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.828735 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.042 local terms energy: -128.077495 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -606.681114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.681114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.761197 (E_RNA) where: Base-Base interactions energy: -434.336 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.001 local terms energy: -172.424359 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -596.730144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.066497 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.001 local terms energy: -159.199576 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.637 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: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -601.489078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.489078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565228 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.003 local terms energy: -156.678960 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.973 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -583.383650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.383650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574756 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.004 local terms energy: -159.026722 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.372 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: 404 Temperature: 1.100000 Total energy: -586.219153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.219153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.384484 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.006 local terms energy: -156.227370 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -572.863250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394545 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.001 local terms energy: -154.208566 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -45.559 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -575.969711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.643585 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.009 local terms energy: -153.276765 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -559.863721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.863721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.696392 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.005 local terms energy: -141.282867 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.366 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -554.107783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550806 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.023 local terms energy: -137.331310 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -551.556478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.556478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.574562 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.001 local terms energy: -150.647813 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -49.900 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -603.538346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.663421 (E_RNA) where: Base-Base interactions energy: -440.630 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.159 local terms energy: -163.312967 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -606.180301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.180301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485861 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.216 local terms energy: -170.687360 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.841 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: 405 Temperature: 1.000000 Total energy: -587.650939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.650939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076441 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.001 local terms energy: -150.412401 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -587.934314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.934314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975952 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.003 local terms energy: -147.086490 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -576.229754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973268 (E_RNA) where: Base-Base interactions energy: -426.078 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.004 local terms energy: -150.891275 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -580.075053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.075053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293730 (E_RNA) where: Base-Base interactions energy: -424.828 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.000 local terms energy: -155.466014 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.992028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.992028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.348696 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.069 local terms energy: -146.358361 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -558.299615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.299615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.686917 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.048 local terms energy: -147.764300 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -556.778658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.778658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.240942 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.002 local terms energy: -147.649254 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -555.650520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.650520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886711 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.007 local terms energy: -141.051814 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -610.696138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.696138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.982842 (E_RNA) where: Base-Base interactions energy: -444.573 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.004 local terms energy: -166.406537 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -600.328349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.328349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.739599 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.001 local terms energy: -163.944249 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.311 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: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -595.842113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910121 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.001 local terms energy: -161.102004 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -599.266566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.266566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655517 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -162.460930 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -589.438153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.438153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689394 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.002 local terms energy: -154.387315 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -559.307582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.307582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942001 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.001 local terms energy: -138.189470 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -559.912810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.912810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395229 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.041 local terms energy: -148.142267 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -550.572387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.572387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.999486 (E_RNA) where: Base-Base interactions energy: -414.909 where: short stacking energy: -158.990 Base-Backbone interact. energy: 3.531 local terms energy: -139.621223 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -49.959 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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -562.132364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.348238 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.086 local terms energy: -143.878657 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -540.609673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.843864 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.002 local terms energy: -139.318919 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -47.747 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: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -603.705641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.705641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.739723 (E_RNA) where: Base-Base interactions energy: -444.247 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.000 local terms energy: -159.492893 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.043018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.248237 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.001 local terms energy: -166.571163 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -609.913797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.913797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.099026 (E_RNA) where: Base-Base interactions energy: -448.598 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.001 local terms energy: -161.500372 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -586.610602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060002 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.048 local terms energy: -146.491378 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -602.060627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440245 (E_RNA) where: Base-Base interactions energy: -440.496 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.004 local terms energy: -161.940165 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -570.791665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.791665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990330 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.002 local terms energy: -153.784684 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -51.141 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -557.913121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.913121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.278328 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.001 local terms energy: -144.587138 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.846 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: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -575.587486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879225 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.004 local terms energy: -143.078249 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.292 (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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -555.517726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.907947 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.013 local terms energy: -151.595647 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -552.990207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.323700 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.007 local terms energy: -147.322878 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -596.311449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666496 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.002 local terms energy: -160.604076 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -607.046125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.264676 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.001 local terms energy: -170.177114 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -591.781372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.781372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.838029 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.000 local terms energy: -160.338362 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.769 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: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -583.785830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.785830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471246 (E_RNA) where: Base-Base interactions energy: -428.699 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.000 local terms energy: -155.772402 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -578.668457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711882 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.006 local terms energy: -150.124336 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -581.455658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513032 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.001 local terms energy: -153.308576 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -560.624629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.624629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.114657 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.240 local terms energy: -145.902719 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -565.295312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.295312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800819 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.001 local terms energy: -151.864209 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.342 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: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -554.058505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.058505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478778 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.577 local terms energy: -138.219353 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -539.572521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899981 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.149 local terms energy: -134.977877 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -605.405795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.878518 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.282 local terms energy: -169.815374 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -52.283 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: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -617.138112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.138112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.280542 (E_RNA) where: Base-Base interactions energy: -446.981 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.001 local terms energy: -170.536305 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -597.982649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.220214 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.008 local terms energy: -163.379753 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.264 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -592.135904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.135904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377246 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.000 local terms energy: -167.851189 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -583.589982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.589982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922986 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -164.551 Base-Backbone interact. energy: 0.760 local terms energy: -156.189015 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -593.707933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.707933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.297351 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.001 local terms energy: -157.363624 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -564.418849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.697105 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.446 local terms energy: -138.854705 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -561.899069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.899069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.993003 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.000 local terms energy: -136.631044 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -562.274234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.274234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446086 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.018 local terms energy: -139.274147 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -526.497009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.497009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.190104 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.002 local terms energy: -136.214982 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -603.597418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.597418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646535 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.041 local terms energy: -164.145135 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -604.912027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.912027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971080 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.000 local terms energy: -168.166050 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -601.513242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641328 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.000 local terms energy: -169.803297 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.484 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -589.999355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490586 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.170 local terms energy: -156.842990 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -578.253641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632823 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.002 local terms energy: -153.348288 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -576.025002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.025002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.314376 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.166 local terms energy: -155.179412 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -575.131740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490592 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.043 local terms energy: -154.957343 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -573.823393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915979 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.001 local terms energy: -153.918392 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -546.494432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.897491 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.036 local terms energy: -140.398231 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -539.966510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.966510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.447987 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.016 local terms energy: -142.479064 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -45.048 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: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -613.317174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.317174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.473783 (E_RNA) where: Base-Base interactions energy: -449.849 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.002 local terms energy: -163.623411 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.164 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: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -603.921399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.921399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.198433 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -170.489 Base-Backbone interact. energy: 0.142 local terms energy: -169.620102 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.665 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -601.183802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.784070 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -174.082 Base-Backbone interact. energy: -0.151 local terms energy: -157.471980 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.367 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: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -588.534001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877032 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.001 local terms energy: -153.420393 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -590.289885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652251 (E_RNA) where: Base-Base interactions energy: -437.027 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.003 local terms energy: -153.622358 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -565.544736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.544736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779562 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.006 local terms energy: -142.563366 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -579.728392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.728392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891133 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -158.439 Base-Backbone interact. energy: 0.224 local terms energy: -162.503236 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -51.582 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: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -543.116362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493932 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -152.496 Base-Backbone interact. energy: 0.142 local terms energy: -137.950952 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -561.898897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267140 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.004 local terms energy: -142.414152 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -543.084719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.084719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.858772 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.012 local terms energy: -135.793313 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -612.294063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.294063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.461353 (E_RNA) where: Base-Base interactions energy: -446.742 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.000 local terms energy: -165.719354 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -604.846892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.846892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.090093 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.004 local terms energy: -163.321754 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -604.426123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.621507 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.000 local terms energy: -158.975207 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.523 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -590.630263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127567 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.001 local terms energy: -161.322250 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.663 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -572.739656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.739656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.084010 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.002 local terms energy: -147.385668 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -552.368330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.368330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.005233 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.042 local terms energy: -147.596068 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -557.558543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.558543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.088142 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -157.799 Base-Backbone interact. energy: 0.345 local terms energy: -145.287184 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -554.849460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.849460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436958 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.004 local terms energy: -140.826791 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -558.371043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.371043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.496920 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.001 local terms energy: -139.226500 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.471 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -544.257631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.257631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.109795 (E_RNA) where: Base-Base interactions energy: -400.364 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.009 local terms energy: -144.736571 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -614.375596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.375596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.571828 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.001 local terms energy: -168.901350 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -600.185649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.185649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.418907 (E_RNA) where: Base-Base interactions energy: -443.356 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.001 local terms energy: -157.061642 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -599.691907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.883116 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.000 local terms energy: -159.270595 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -583.061170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.666697 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.002 local terms energy: -152.051080 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -580.037419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.037419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086468 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.001 local terms energy: -148.309164 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -47.705 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.513759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.695579 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.002 local terms energy: -152.578670 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -553.851323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.851323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323208 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.001 local terms energy: -140.938127 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -562.059869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286180 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.006 local terms energy: -141.113632 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -531.541825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.541825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033981 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.100 local terms energy: -130.910638 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -550.492975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.492975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.880720 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.001 local terms energy: -154.048250 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.388 (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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -615.266022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.266022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.319005 (E_RNA) where: Base-Base interactions energy: -452.688 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.239 local terms energy: -162.392695 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.443 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: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -597.601688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.601688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386579 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.593 local terms energy: -162.060021 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.944 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -586.597658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.597658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.945840 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.031 local terms energy: -159.482129 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -587.577297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.577297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.703790 (E_RNA) where: Base-Base interactions energy: -438.882 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.001 local terms energy: -148.821027 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -580.966566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.966566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174563 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.004 local terms energy: -154.406224 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -575.977123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428821 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.002 local terms energy: -151.074568 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -566.802526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618070 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.156 local terms energy: -146.847861 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -51.233 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -547.060379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.060379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.899114 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.006 local terms energy: -153.084217 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -562.772174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232770 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.001 local terms energy: -143.433161 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -49.356 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -549.926021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.926021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.170552 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.292 local terms energy: -142.771257 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -45.692 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: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -618.782195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.782195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.935713 (E_RNA) where: Base-Base interactions energy: -448.694 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.001 local terms energy: -170.241418 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -52.146 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -604.920145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.920145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138695 (E_RNA) where: Base-Base interactions energy: -443.621 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.001 local terms energy: -161.516812 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -594.206071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494911 (E_RNA) where: Base-Base interactions energy: -443.014 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.002 local terms energy: -151.478742 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.562 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -590.444205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663861 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.000 local terms energy: -159.569019 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -582.595009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.595009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.800840 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.001 local terms energy: -157.139795 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.579 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -567.571521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.571521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.907602 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.124 local terms energy: -145.702439 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.414 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: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -574.385829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.385829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730855 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.003 local terms energy: -157.252347 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.348 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: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -540.567208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.567208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.150176 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.035 local terms energy: -135.150605 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -556.205070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.205070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815749 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.001 local terms energy: -142.929249 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -556.828504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.828504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.213738 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.183 local terms energy: -134.121261 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -601.750116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.750116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189562 (E_RNA) where: Base-Base interactions energy: -443.274 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -158.914686 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -611.224871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.224871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.542712 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.241 local terms energy: -175.605803 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.276976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.508672 (E_RNA) where: Base-Base interactions energy: -439.154 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.001 local terms energy: -154.353571 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -594.555696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.555696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793161 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.157 local terms energy: -158.441485 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -585.615405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709115 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.001 local terms energy: -155.069700 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -582.807334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.177840 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.001 local terms energy: -151.830249 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -550.649992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.649992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.238826 (E_RNA) where: Base-Base interactions energy: -407.404 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.138 local terms energy: -143.696464 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -550.705693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.131304 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -156.423 Base-Backbone interact. energy: 0.751 local terms energy: -146.623203 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -47.606 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -567.132251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.132251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487397 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.138 local terms energy: -140.293506 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -542.799008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.799008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.165848 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.004 local terms energy: -128.983897 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -609.027417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.027417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.264983 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.587 local terms energy: -167.216953 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -50.447 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.294920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.387118 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.414 local terms energy: -159.515554 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -588.835798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342524 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.041 local terms energy: -147.032992 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.093 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -585.058249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657476 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.042 local terms energy: -154.061782 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -583.573478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107084 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.002 local terms energy: -158.149230 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -559.075736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.075736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.435005 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.005 local terms energy: -150.936393 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -567.044841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.044841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.266402 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.012 local terms energy: -139.468875 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -50.243 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: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -565.982731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.982731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153659 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.002 local terms energy: -133.539207 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -557.698619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.103188 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -160.387 Base-Backbone interact. energy: 0.953 local terms energy: -149.770697 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -46.947 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -548.859191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192347 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.025 local terms energy: -145.918225 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -609.707083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.707083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.804609 (E_RNA) where: Base-Base interactions energy: -445.794 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.001 local terms energy: -164.010053 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.801 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -601.897601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.197228 (E_RNA) where: Base-Base interactions energy: -445.844 where: short stacking energy: -176.181 Base-Backbone interact. energy: -0.001 local terms energy: -156.351857 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -52.207 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -600.431285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545454 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.166 local terms energy: -167.012964 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -585.116185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.116185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586982 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.218 local terms energy: -153.651138 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -576.770159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.770159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096339 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.002 local terms energy: -154.730704 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -558.664679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.664679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768576 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.033 local terms energy: -143.473210 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -47.426 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -571.564742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.564742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.828744 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.174 local terms energy: -155.746396 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -569.612860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.612860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756750 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.413 local terms energy: -153.238713 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -560.908405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395874 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.002 local terms energy: -143.379397 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -552.940684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.940684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.660518 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -157.649 Base-Backbone interact. energy: 1.569 local terms energy: -147.375263 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.638 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: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -602.862302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.862302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040481 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.000 local terms energy: -167.472195 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -51.109 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -603.370436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.370436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.666504 (E_RNA) where: Base-Base interactions energy: -445.618 where: short stacking energy: -175.412 Base-Backbone interact. energy: -0.043 local terms energy: -158.005365 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -595.550726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.550726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.665800 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.002 local terms energy: -159.490043 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -49.118 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -587.696681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.696681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.756027 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.007 local terms energy: -152.244853 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -581.859166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.859166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063597 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.006 local terms energy: -146.217144 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -577.041156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.417242 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.002 local terms energy: -150.476577 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -561.475837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.475837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.689655 (E_RNA) where: Base-Base interactions energy: -416.424 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.098 local terms energy: -145.167640 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -48.211 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: 419 Temperature: 1.250000 Total energy: -570.269281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.603584 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.001 local terms energy: -150.361907 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -567.313941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415018 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -162.704 Base-Backbone interact. energy: 0.352 local terms energy: -145.083532 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -547.358550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.358550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.121209 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.003 local terms energy: -146.516848 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -611.015792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.015792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.208942 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.001 local terms energy: -169.600937 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -50.310 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: 420 Temperature: 0.950000 Total energy: -599.424067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648705 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.000 local terms energy: -160.212796 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.361 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: 420 Temperature: 1.000000 Total energy: -590.914832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.403470 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.128 local terms energy: -152.825147 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -48.496 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -593.236847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493141 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.002 local terms energy: -166.074419 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -585.860178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005022 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.001 local terms energy: -157.708572 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.752 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -580.732528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.138042 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.003 local terms energy: -154.397937 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.381 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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -554.226400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.226400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510592 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.051 local terms energy: -147.333752 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -546.876669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.876669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.090735 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.015 local terms energy: -133.746720 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -555.396200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535136 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.043 local terms energy: -140.747948 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -552.420937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.420937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.837520 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.002 local terms energy: -144.538743 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -617.480878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.480878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.773590 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.000 local terms energy: -177.679693 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -52.234 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: 421 Temperature: 0.950000 Total energy: -602.465911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.465911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676595 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.006 local terms energy: -164.671981 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -596.695928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.695928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823340 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.001 local terms energy: -160.622326 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -590.685526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.685526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193377 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.004 local terms energy: -159.901510 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -583.621974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.621974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853695 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.009 local terms energy: -157.573286 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -570.536007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.536007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239810 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.006 local terms energy: -147.618911 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -558.612694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.612694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.303597 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.003 local terms energy: -151.380359 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -560.392693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.549969 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.141 local terms energy: -142.621148 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -48.361 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: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -553.589796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323982 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -160.408 Base-Backbone interact. energy: 0.264 local terms energy: -141.743486 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.327 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: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -546.754566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.754566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.285104 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.000 local terms energy: -134.307083 where: bonds (distance) C4'-P energy: -6.205 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -613.855569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.855569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.174277 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.156 local terms energy: -174.815787 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -51.946 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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -609.441420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.441420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.693342 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.011 local terms energy: -171.525071 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -601.008186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.008186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519304 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.487 local terms energy: -174.350851 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -50.617 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -590.963410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.963410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103050 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.003 local terms energy: -157.054751 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -570.107400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.295819 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.010 local terms energy: -151.441701 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -577.376547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.376547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.496723 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.005 local terms energy: -154.084179 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -49.590 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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -564.091865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.091865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.336413 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.002 local terms energy: -150.021555 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -561.660411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.660411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931250 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.296 local terms energy: -140.632326 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -541.588003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.588003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.984428 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.703 local terms energy: -131.555114 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -45.202 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -564.120605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.120605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428985 (E_RNA) where: Base-Base interactions energy: -406.397 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.043 local terms energy: -157.989082 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -612.822042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.822042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.980905 (E_RNA) where: Base-Base interactions energy: -449.278 where: short stacking energy: -175.245 Base-Backbone interact. energy: -0.290 local terms energy: -163.413268 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -602.465723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.465723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.151984 (E_RNA) where: Base-Base interactions energy: -440.220 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.002 local terms energy: -162.930566 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -597.744635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.744635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825685 (E_RNA) where: Base-Base interactions energy: -438.204 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.001 local terms energy: -159.621068 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -47.682 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -580.410051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560712 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.001 local terms energy: -149.461154 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.121 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -583.368038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.705829 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.281 local terms energy: -157.266269 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -569.807989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.807989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.013747 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.001 local terms energy: -145.468635 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -565.478509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.478509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.703972 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.023 local terms energy: -144.422954 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -547.537756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.625897 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -151.153 Base-Backbone interact. energy: 3.116 local terms energy: -154.615702 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -551.589769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.589769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.751093 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.144 local terms energy: -137.566724 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -556.545538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.545538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852934 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.124 local terms energy: -144.395962 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.753839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.848492 (E_RNA) where: Base-Base interactions energy: -446.473 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.076 local terms energy: -161.299178 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -50.709 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -607.268817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.268817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459303 (E_RNA) where: Base-Base interactions energy: -442.604 where: short stacking energy: -172.925 Base-Backbone interact. energy: -0.000 local terms energy: -164.854393 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -597.977038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.977038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357655 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.004 local terms energy: -161.977368 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -593.774939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.022137 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.001 local terms energy: -156.335712 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -575.384745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.384745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.741937 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -158.258 Base-Backbone interact. energy: 0.202 local terms energy: -154.288972 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.918 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -581.415565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.415565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652566 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -163.995 Base-Backbone interact. energy: -1.109 local terms energy: -154.558223 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -46.959 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: 424 Temperature: 1.200000 Total energy: -567.075425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.075425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.455927 (E_RNA) where: Base-Base interactions energy: -420.600 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.005 local terms energy: -147.667006 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -559.359920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.359920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620756 (E_RNA) where: Base-Base interactions energy: -418.052 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.621 local terms energy: -140.947767 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -531.271133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.271133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.674441 (E_RNA) where: Base-Base interactions energy: -407.605 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.007 local terms energy: -124.061846 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -532.760552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.760552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.128401 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.168 local terms energy: -135.700952 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -607.870889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.870889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.912799 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.000 local terms energy: -167.196125 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.146 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: 425 Temperature: 0.950000 Total energy: -604.519983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.519983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732452 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.002 local terms energy: -163.667321 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -598.366531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.366531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.924973 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.001 local terms energy: -162.097150 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -586.053652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.053652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253660 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.001 local terms energy: -154.992512 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -587.890629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.890629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033937 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.003 local terms energy: -151.870359 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -581.796744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.796744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236077 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.004 local terms energy: -153.000939 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -560.989097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.989097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.230306 (E_RNA) where: Base-Base interactions energy: -413.180 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.578 local terms energy: -148.177813 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -535.842679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.842679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.465343 (E_RNA) where: Base-Base interactions energy: -400.758 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.003 local terms energy: -135.703740 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -547.076291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.076291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550934 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.001 local terms energy: -142.064937 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -547.403720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.403720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.608533 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.291 local terms energy: -141.233518 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -613.214575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.214575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.369589 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.001 local terms energy: -170.867242 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -602.802542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920868 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.009 local terms energy: -161.043546 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -51.874 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -592.807847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.807847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.400436 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.003 local terms energy: -158.861266 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -600.634350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872252 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.001 local terms energy: -164.713900 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -587.273248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.771000 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.013 local terms energy: -158.613268 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -570.746194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.746194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.039474 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.004 local terms energy: -146.397959 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -546.950759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.950759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.284059 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.043 local terms energy: -134.970022 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -558.254870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988790 (E_RNA) where: Base-Base interactions energy: -414.478 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.239 local terms energy: -145.060552 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -562.211945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.211945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.333324 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.001 local terms energy: -144.917598 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -46.644 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -529.105862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.548667 (E_RNA) where: Base-Base interactions energy: -387.635 where: short stacking energy: -144.063 Base-Backbone interact. energy: 0.245 local terms energy: -142.159320 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -622.172701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.172701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.316937 (E_RNA) where: Base-Base interactions energy: -451.761 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.000 local terms energy: -170.555373 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -51.286 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -600.854340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.139682 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.239 local terms energy: -167.629698 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.027 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.477085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744209 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.003 local terms energy: -165.660723 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.691 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -591.083873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.083873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.296750 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.123 local terms energy: -151.706184 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -581.300893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.300893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478905 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.001 local terms energy: -150.811848 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -577.604911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.604911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.644452 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.002 local terms energy: -149.391225 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -563.573359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.573359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232577 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.025 local terms energy: -146.465209 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.113 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -552.704580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.704580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021406 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.003 local terms energy: -133.923909 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -531.869063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438620 (E_RNA) where: Base-Base interactions energy: -398.287 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.059 local terms energy: -134.632313 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -536.959031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.959031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.156811 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.026 local terms energy: -138.017210 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -613.562424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.562424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.805342 (E_RNA) where: Base-Base interactions energy: -442.332 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.041 local terms energy: -171.432236 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -608.394142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.394142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.591993 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.001 local terms energy: -166.953799 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.191 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -595.278922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.278922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704149 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.005 local terms energy: -163.695908 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -595.486373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924763 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.003 local terms energy: -160.751465 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -580.085317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230365 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.032 local terms energy: -150.603183 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.292 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -571.022626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.022626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.359545 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.000 local terms energy: -148.355314 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -567.439407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535588 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.071 local terms energy: -143.753638 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -548.884714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.884714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.403226 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.009 local terms energy: -131.880899 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -46.639 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: 428 Temperature: 1.300000 Total energy: -549.284795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.284795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007665 (E_RNA) where: Base-Base interactions energy: -406.701 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.002 local terms energy: -144.013336 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -537.601134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.601134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.016699 (E_RNA) where: Base-Base interactions energy: -392.383 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.160 local terms energy: -145.757371 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -617.521901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.521901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.645809 (E_RNA) where: Base-Base interactions energy: -450.402 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.166 local terms energy: -167.077933 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -608.720607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.957462 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.412 local terms energy: -165.414258 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -605.044238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.352516 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.000 local terms energy: -168.197599 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -53.205 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -586.855266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219938 (E_RNA) where: Base-Base interactions energy: -429.256 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.001 local terms energy: -157.963540 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -580.896989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267398 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.021 local terms energy: -152.054818 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -50.989 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -591.364642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.364642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579558 (E_RNA) where: Base-Base interactions energy: -430.939 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.001 local terms energy: -160.639648 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.888658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.888658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.412817 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.293 local terms energy: -137.022624 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -48.899 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: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -566.507902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.507902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.867693 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.001 local terms energy: -146.800091 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -50.215 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -561.230547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.268251 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.042 local terms energy: -144.158544 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -542.902253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.902253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.915931 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.010 local terms energy: -127.788965 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -613.855157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.855157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.130078 (E_RNA) where: Base-Base interactions energy: -449.327 where: short stacking energy: -175.011 Base-Backbone interact. energy: -0.001 local terms energy: -164.801915 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -611.515810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.515810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.928855 (E_RNA) where: Base-Base interactions energy: -446.698 where: short stacking energy: -175.680 Base-Backbone interact. energy: -0.003 local terms energy: -165.227404 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -600.204298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550849 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.005 local terms energy: -160.852715 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.649 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -586.485527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.485527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970436 (E_RNA) where: Base-Base interactions energy: -428.554 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.013 local terms energy: -158.404020 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -49.652 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: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -580.820400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.820400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323023 (E_RNA) where: Base-Base interactions energy: -438.554 where: short stacking energy: -173.776 Base-Backbone interact. energy: -0.002 local terms energy: -142.767404 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -576.804632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.804632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.329000 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.291 local terms energy: -150.900964 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.998 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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -563.099289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.099289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.502763 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.002 local terms energy: -143.810156 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -561.060381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.547041 (E_RNA) where: Base-Base interactions energy: -419.203 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.291 local terms energy: -142.052705 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -49.920 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: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -563.390092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.668774 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -153.914 Base-Backbone interact. energy: 3.471 local terms energy: -155.766015 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -531.422209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.422209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.019667 (E_RNA) where: Base-Base interactions energy: -394.610 where: short stacking energy: -153.354 Base-Backbone interact. energy: 3.668 local terms energy: -141.077868 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -610.541196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.541196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.810375 (E_RNA) where: Base-Base interactions energy: -447.029 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.001 local terms energy: -163.780453 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -596.591569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.591569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.981657 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.164 local terms energy: -162.780932 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -604.230247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.230247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350029 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.001 local terms energy: -163.285204 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -583.160764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.160764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.256357 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.002 local terms energy: -147.996716 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.866 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: 431 Temperature: 1.100000 Total energy: -585.145259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.279812 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.003 local terms energy: -155.766791 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -592.884945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.884945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.970661 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.001 local terms energy: -155.514354 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -563.657159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.657159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.181420 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.163 local terms energy: -139.958226 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.868 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -552.545155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.545155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317680 (E_RNA) where: Base-Base interactions energy: -404.463 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.004 local terms energy: -148.850745 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -46.049 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -559.216003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.216003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652813 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.001 local terms energy: -149.692498 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.910 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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -549.430503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.430503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.803025 (E_RNA) where: Base-Base interactions energy: -405.166 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.578 local terms energy: -144.059104 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -46.418 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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -602.730894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.730894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.893215 (E_RNA) where: Base-Base interactions energy: -445.407 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.001 local terms energy: -157.633189 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -603.467814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.625848 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.002 local terms energy: -165.456800 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -51.181 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -588.233327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.233327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.675926 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.043 local terms energy: -154.234670 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -49.448 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -596.777964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.777964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.220089 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.002 local terms energy: -167.951160 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -581.786354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.881086 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.002 local terms energy: -158.256350 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -579.175030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.175030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.393388 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.049 local terms energy: -150.655628 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -50.184 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: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -571.151778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460772 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.336 local terms energy: -159.866490 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -574.372248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615425 (E_RNA) where: Base-Base interactions energy: -417.936 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.010 local terms energy: -156.670237 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -51.272 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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -554.078185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.078185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.876396 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.041 local terms energy: -145.575517 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -548.316196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.316196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.556651 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.011 local terms energy: -142.311334 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.167 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -601.145525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687939 (E_RNA) where: Base-Base interactions energy: -447.087 where: short stacking energy: -175.617 Base-Backbone interact. energy: -0.003 local terms energy: -154.597694 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -607.758909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.758909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.801687 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.819660 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -596.869594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.869594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.916355 (E_RNA) where: Base-Base interactions energy: -441.193 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.001 local terms energy: -155.722233 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -586.140932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.140932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.426739 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.001 local terms energy: -144.977230 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -589.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509300 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.002 local terms energy: -158.116340 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -582.972207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.172148 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.280 local terms energy: -163.113377 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -575.219111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.219111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604562 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.004 local terms energy: -153.695162 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -565.451485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.451485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754266 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.002 local terms energy: -145.221163 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -556.919531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.919531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.555635 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.000 local terms energy: -148.018451 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -46.197 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: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -554.709862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.989933 (E_RNA) where: Base-Base interactions energy: -414.041 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.001 local terms energy: -140.947548 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -51.446 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: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -609.146020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.146020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.306215 (E_RNA) where: Base-Base interactions energy: -450.260 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.005 local terms energy: -159.041338 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -52.281 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -604.857704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.857704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.981786 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.001 local terms energy: -165.173951 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.158 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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -587.923571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.461129 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.005 local terms energy: -156.441580 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.449 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: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -584.149180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.813989 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.341 local terms energy: -151.258965 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -577.455586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.455586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691860 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.078 local terms energy: -160.090217 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -580.532604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.532604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714620 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.008 local terms energy: -157.724393 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -563.819964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.819964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.096266 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.294 local terms energy: -146.450576 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -47.127 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: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -569.344908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.776585 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.006 local terms energy: -153.241825 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -50.024 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -549.531874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.531874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.943950 (E_RNA) where: Base-Base interactions energy: -397.372 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.008 local terms energy: -152.563518 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -535.432511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.432511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.003607 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.991 local terms energy: -125.687870 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -46.222 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: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -618.550300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.550300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.872106 (E_RNA) where: Base-Base interactions energy: -449.675 where: short stacking energy: -177.248 Base-Backbone interact. energy: -0.000 local terms energy: -169.196895 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -598.333240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.479884 (E_RNA) where: Base-Base interactions energy: -448.273 where: short stacking energy: -175.390 Base-Backbone interact. energy: -0.280 local terms energy: -149.927278 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.675 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: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -600.951952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.951952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172108 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.082 local terms energy: -160.191238 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -597.590637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897259 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.015 local terms energy: -163.070750 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -572.026151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.216448 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.001 local terms energy: -152.363496 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -49.941 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -575.074345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464355 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.158 local terms energy: -157.946244 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -565.230011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.230011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760484 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.002 local terms energy: -151.498802 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.096 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: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -561.803012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.803012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.254170 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.014 local terms energy: -140.946997 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -563.427274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.863467 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.002 local terms energy: -146.432851 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -534.789776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.789776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.337028 (E_RNA) where: Base-Base interactions energy: -394.848 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.011 local terms energy: -140.478197 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -43.977 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: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.409029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.776386 (E_RNA) where: Base-Base interactions energy: -446.698 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.007 local terms energy: -164.071420 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -604.603299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802138 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.003 local terms energy: -167.719243 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -599.348469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.849919 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -175.043 Base-Backbone interact. energy: -0.486 local terms energy: -159.364974 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -594.434779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783130 (E_RNA) where: Base-Base interactions energy: -430.860 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.009 local terms energy: -164.430800 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -582.448101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628267 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.240 local terms energy: -149.835873 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -50.350 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -578.731596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.731596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021632 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.001 local terms energy: -150.223761 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -568.969337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.969337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246897 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.012 local terms energy: -147.581059 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -572.670980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749236 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.048 local terms energy: -152.637878 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -48.998 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -559.820932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.413884 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.240 local terms energy: -151.537001 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -548.448537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.448537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.862148 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.039 local terms energy: -134.930804 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -605.425223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.425223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.582072 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.001 local terms energy: -161.446834 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -600.618293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.618293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081097 (E_RNA) where: Base-Base interactions energy: -441.114 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.001 local terms energy: -159.966005 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -48.768 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: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -599.241326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.241326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.341692 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.002 local terms energy: -162.638310 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -590.918962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.918962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193496 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.124 local terms energy: -158.800246 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -578.797670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.797670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.244352 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.366223 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.874 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -559.721764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.721764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.001787 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.002 local terms energy: -143.618781 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -571.491611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673960 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.002 local terms energy: -152.309027 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -48.915 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -554.376851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.376851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.664930 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.000 local terms energy: -138.523181 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -555.972715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.972715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.010580 (E_RNA) where: Base-Base interactions energy: -412.178 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.269 local terms energy: -144.564430 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.600 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: 437 Temperature: 1.350000 Total energy: -532.460284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.460284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.207749 (E_RNA) where: Base-Base interactions energy: -395.914 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.003 local terms energy: -137.291024 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -611.956127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.025551 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.000 local terms energy: -165.168491 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -603.238138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.238138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302052 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.001 local terms energy: -162.227942 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -607.141276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.141276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.624583 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.001 local terms energy: -165.299111 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -587.878032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.878032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160179 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.198 local terms energy: -163.655609 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -587.216971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413845 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.042 local terms energy: -152.500521 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -575.935996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351003 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.005 local terms energy: -152.279205 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -564.127769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.127769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.562919 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.008 local terms energy: -140.646359 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -563.148000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.148000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.857721 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.097 local terms energy: -145.060072 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.162 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: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -558.012679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.012679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.238884 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.002 local terms energy: -140.114637 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.154 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: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -534.784645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.161796 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.016 local terms energy: -121.281081 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -607.584557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.584557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.963040 (E_RNA) where: Base-Base interactions energy: -447.929 where: short stacking energy: -175.120 Base-Backbone interact. energy: -0.157 local terms energy: -159.877320 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -50.221 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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -605.300691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.300691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.550673 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.001 local terms energy: -161.601768 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -600.336197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.910184 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.000 local terms energy: -161.090281 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -51.933 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: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -590.746036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993686 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.057 local terms energy: -158.499687 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -577.250617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590032 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.575 local terms energy: -148.696671 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -572.013866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.013866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535177 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.004 local terms energy: -144.197791 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -47.182 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -564.083102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.083102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328224 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.003 local terms energy: -140.205832 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -556.586192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.586192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.073930 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.170 local terms energy: -140.678145 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -548.473839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.687856 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.004 local terms energy: -145.032833 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -539.839551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.839551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.240659 (E_RNA) where: Base-Base interactions energy: -408.851 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.001 local terms energy: -135.713210 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -609.294591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.294591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627440 (E_RNA) where: Base-Base interactions energy: -441.782 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.001 local terms energy: -167.844587 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -51.243 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: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -594.767366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126126 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.282 local terms energy: -154.217195 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.647 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: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -603.125933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.125933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203972 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.043 local terms energy: -162.495992 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.871 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: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -585.348656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586397 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.002 local terms energy: -152.447008 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -586.462617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.969248 (E_RNA) where: Base-Base interactions energy: -426.013 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.333 local terms energy: -160.623111 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -574.021104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.021104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419646 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.000 local terms energy: -148.976538 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -558.764114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.174582 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.002 local terms energy: -144.361422 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.125 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -552.004169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.004169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.373161 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.014 local terms energy: -148.811940 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -539.145431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.145431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.675254 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.003 local terms energy: -135.782304 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -547.413087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.413087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.294542 (E_RNA) where: Base-Base interactions energy: -399.928 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.165 local terms energy: -148.201557 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -47.842 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: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -611.423464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.423464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.544338 (E_RNA) where: Base-Base interactions energy: -443.505 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.291 local terms energy: -167.748007 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -600.065120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.415921 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.001 local terms energy: -167.800802 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.248571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.248571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.523297 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.009 local terms energy: -161.261121 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -591.086744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421456 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.002 local terms energy: -154.998866 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -51.174 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -586.493487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540157 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.400 local terms energy: -151.377204 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -47.616 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -556.898100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.898100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.084636 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.023 local terms energy: -147.458668 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -564.440187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.440187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.711318 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.024 local terms energy: -133.850832 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -573.185387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796179 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.617 local terms energy: -150.985307 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -541.826240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.826240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.092335 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.055 local terms energy: -132.661260 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -555.511466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.370296 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.002 local terms energy: -151.445877 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -610.268223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.419904 (E_RNA) where: Base-Base interactions energy: -448.445 where: short stacking energy: -173.877 Base-Backbone interact. energy: -0.000 local terms energy: -161.975020 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.040 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: 442 Temperature: 0.950000 Total energy: -603.513138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.513138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.689795 (E_RNA) where: Base-Base interactions energy: -440.973 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.000 local terms energy: -162.716744 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -589.584265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.715884 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.291 local terms energy: -155.393876 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -47.259 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: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -598.985954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135110 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.000 local terms energy: -158.757822 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -583.188108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931134 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.002 local terms energy: -155.173492 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -574.507160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.507160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623477 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.124 local terms energy: -144.548256 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -47.448 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -560.586481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.586481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.887216 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.002 local terms energy: -151.378234 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -565.402537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.402537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.752611 (E_RNA) where: Base-Base interactions energy: -420.148 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.031 local terms energy: -145.573128 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.211 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -544.743064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011514 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.085 local terms energy: -136.971516 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -49.280 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -541.087755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.087755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621971 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.026 local terms energy: -136.621691 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.993303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.993303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.347748 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.156 local terms energy: -172.784617 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -589.474090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578737 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.000 local terms energy: -160.623607 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -598.142709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.142709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.781087 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.240 local terms energy: -166.972061 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -588.979176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184927 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.001 local terms energy: -149.764197 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -51.907 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: 443 Temperature: 1.100000 Total energy: -573.936316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074054 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.176 local terms energy: -148.018803 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -572.386207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.386207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.564070 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.001 local terms energy: -151.348401 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -568.531721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.531721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.741425 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.044 local terms energy: -147.856398 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -550.132617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.681895 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.008 local terms energy: -135.249507 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -555.455551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.455551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973627 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.009 local terms energy: -140.683225 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -543.086797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.086797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.652385 (E_RNA) where: Base-Base interactions energy: -398.842 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.005 local terms energy: -144.805723 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -606.161857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.161857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.214694 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.122 local terms energy: -159.942446 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.320 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -602.036148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.270194 (E_RNA) where: Base-Base interactions energy: -439.657 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.000 local terms energy: -162.612828 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -52.000 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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -605.287368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.287368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.745095 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -172.763 Base-Backbone interact. energy: -0.000 local terms energy: -165.535350 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -584.015153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.015153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078155 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.003 local terms energy: -153.015775 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.585 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: 444 Temperature: 1.100000 Total energy: -571.297814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.297814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432312 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.001 local terms energy: -141.579102 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -568.849605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.849605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991863 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.290 local terms energy: -143.167979 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.009 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: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -572.426666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.426666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.883879 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.001 local terms energy: -152.132490 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -49.067 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: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -557.660931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.660931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.134047 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.004 local terms energy: -142.917266 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.152 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: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -559.841558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.841558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.266543 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.015 local terms energy: -139.796139 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -48.471 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -543.003279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.616923 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.002 local terms energy: -133.078283 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -604.407065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.578331 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.003 local terms energy: -161.627679 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.026 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -602.493542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.493542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.578390 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.290 local terms energy: -162.420981 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -51.130 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -595.991917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.991917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269653 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.123 local terms energy: -157.487298 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -584.882757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.882757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089357 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.002 local terms energy: -151.788486 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -586.940671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456322 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.290 local terms energy: -151.017973 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -564.014437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.014437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324054 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.003 local terms energy: -145.671503 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -571.268406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.268406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.699433 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.011 local terms energy: -146.068817 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -46.959 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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -566.079198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612126 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.426 local terms energy: -142.592815 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -551.934749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.290674 (E_RNA) where: Base-Base interactions energy: -409.295 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.008 local terms energy: -142.987771 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.293 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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -551.766984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.140126 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.012 local terms energy: -151.253608 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.690 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -607.174891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307576 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.001 local terms energy: -167.132364 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.872 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: 446 Temperature: 0.950000 Total energy: -598.734785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.036347 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.001 local terms energy: -160.274027 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -600.627703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.627703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.114604 (E_RNA) where: Base-Base interactions energy: -443.652 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.595 local terms energy: -156.868243 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -591.906637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.906637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.044545 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.002 local terms energy: -160.276205 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -592.783235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.016578 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.001 local terms energy: -152.863233 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.065 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: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -565.145453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.145453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.564907 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.002 local terms energy: -138.755744 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -579.916106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380166 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.306 local terms energy: -143.550288 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -564.862055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.862055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.348221 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.014 local terms energy: -144.279836 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -566.475757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954292 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.003 local terms energy: -146.179126 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -541.685941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.685941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.124739 (E_RNA) where: Base-Base interactions energy: -400.578 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.722 local terms energy: -140.824698 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -612.985082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.985082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.109039 (E_RNA) where: Base-Base interactions energy: -448.604 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.000 local terms energy: -164.504947 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -599.158939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.158939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.340009 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.043 local terms energy: -162.939299 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -598.666006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.983170 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.002 local terms energy: -161.593841 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -595.290106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.290106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.562785 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.000 local terms energy: -156.808444 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.670 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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -590.501786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529161 (E_RNA) where: Base-Base interactions energy: -439.325 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.001 local terms energy: -151.203522 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -51.132 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -575.468960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.468960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.779383 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.001 local terms energy: -143.657498 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -562.496243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.496243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594199 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.001 local terms energy: -144.684699 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -572.869634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.869634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019166 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.002 local terms energy: -159.207487 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -560.104232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643909 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.005 local terms energy: -150.478953 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -541.008607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.514986 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.173 local terms energy: -136.611026 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -45.682 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: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -609.384659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.384659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.592050 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.002 local terms energy: -167.904631 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -607.561548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.561548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.652881 (E_RNA) where: Base-Base interactions energy: -451.465 where: short stacking energy: -176.747 Base-Backbone interact. energy: -0.001 local terms energy: -158.267587 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -592.214393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.450864 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.157 local terms energy: -163.757227 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -592.328889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752255 (E_RNA) where: Base-Base interactions energy: -430.091 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.001 local terms energy: -162.660910 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -576.205968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.205968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344838 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.012 local terms energy: -150.155774 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -578.141964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382837 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.002 local terms energy: -152.112609 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.152 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -577.985958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.985958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.134029 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.001 local terms energy: -153.326353 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.805 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: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -565.819624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.819624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.654284 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.000 local terms energy: -150.276718 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -552.815813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.815813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282573 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.001 local terms energy: -130.126635 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -549.688279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.688279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109352 (E_RNA) where: Base-Base interactions energy: -395.530 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.007 local terms energy: -154.571798 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -45.930 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -615.219407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.219407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.413613 (E_RNA) where: Base-Base interactions energy: -452.018 where: short stacking energy: -175.820 Base-Backbone interact. energy: -0.019 local terms energy: -163.376117 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -599.731868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.731868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.925532 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.000 local terms energy: -161.285638 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.420 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -604.579668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.579668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.710629 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.000 local terms energy: -164.836506 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -53.462 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -592.693186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.693186 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.284 local terms energy: -158.618822 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -581.134303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.134303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481368 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.607 local terms energy: -155.824779 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.787 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -569.956982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.409453 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.004 local terms energy: -147.706535 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -573.989909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.989909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065368 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.003 local terms energy: -146.393042 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -51.920 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -570.572534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.315439 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.005 local terms energy: -158.297983 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -51.412 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -543.629821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.629821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.872213 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.634 local terms energy: -125.228538 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -553.724630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.724630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.254845 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.002 local terms energy: -147.307191 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -605.068824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.068824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.263873 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.001 local terms energy: -161.435631 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -603.355304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.355304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.489479 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.001 local terms energy: -159.927673 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -589.784545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.784545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923724 (E_RNA) where: Base-Base interactions energy: -428.324 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.001 local terms energy: -161.753837 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -596.947177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.947177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091388 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.001 local terms energy: -159.326561 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.571 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: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -583.984369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.984369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.314822 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.002 local terms energy: -151.347559 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -49.234 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: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -563.127807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.127807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.686272 (E_RNA) where: Base-Base interactions energy: -421.112 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.003 local terms energy: -142.570703 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -577.410465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.825264 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.001 local terms energy: -147.779634 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -571.805164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.805164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.248780 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.005 local terms energy: -148.186417 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -554.630900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.630900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663698 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.002 local terms energy: -141.693653 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -551.098320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.098320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.457597 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.292 local terms energy: -137.826853 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -601.209369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.209369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.327136 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.005 local terms energy: -159.815591 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.142 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: 451 Temperature: 0.950000 Total energy: -599.803215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.118910 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.635 local terms energy: -163.791920 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -592.582911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.582911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.092462 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.012 local terms energy: -163.322015 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -595.927979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.927979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062510 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.290 local terms energy: -159.836043 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -580.281684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405302 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.003 local terms energy: -148.280999 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -48.669 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: 451 Temperature: 1.150000 Total energy: -580.585400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.585400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724904 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -167.358 Base-Backbone interact. energy: 0.582 local terms energy: -146.613601 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -563.851677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.851677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571052 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.001 local terms energy: -140.453406 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -42.803 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -558.425000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.037660 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.004 local terms energy: -144.848106 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -49.344 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: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -565.629503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.629503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217142 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.005 local terms energy: -152.927247 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -547.966715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.966715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.360628 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.001 local terms energy: -126.609467 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -604.095008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.095008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.143616 (E_RNA) where: Base-Base interactions energy: -442.019 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.001 local terms energy: -162.124283 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -605.368613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.368613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542294 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.048 local terms energy: -165.096392 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -50.464 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -589.406269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541152 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.001 local terms energy: -160.479366 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.786 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: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -589.986615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143586 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.157 local terms energy: -162.258948 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -574.966220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.966220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989591 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.001 local terms energy: -152.314806 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.976 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -573.578902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103933 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.007 local terms energy: -152.318442 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -572.685295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.685295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988539 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -158.789 Base-Backbone interact. energy: 0.483 local terms energy: -152.037687 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -548.192058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.192058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.515646 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.127 local terms energy: -136.985905 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -46.592 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -552.498639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564775 (E_RNA) where: Base-Base interactions energy: -400.425 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.002 local terms energy: -152.137305 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -541.625670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.625670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364989 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -150.457 Base-Backbone interact. energy: 1.699 local terms energy: -141.103832 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -601.500161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.577301 (E_RNA) where: Base-Base interactions energy: -444.452 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.004 local terms energy: -157.120849 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -603.036504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.036504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.228321 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -174.007 Base-Backbone interact. energy: -0.003 local terms energy: -161.915929 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -598.311324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.757276 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.023 local terms energy: -160.716529 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -588.016224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.016224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.180998 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.001 local terms energy: -144.636645 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -583.363763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.579198 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -155.034642 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -577.130243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242190 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.292 local terms energy: -153.388016 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -572.499904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.499904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.085301 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.005 local terms energy: -152.518270 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -50.534 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: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -555.723150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.723150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.315027 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.001 local terms energy: -136.991142 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -49.394 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -557.519958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.740100 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.002 local terms energy: -142.900827 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.627 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: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -548.712452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.712452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023891 (E_RNA) where: Base-Base interactions energy: -416.257 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.001 local terms energy: -132.766131 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -608.062983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.387837 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.165 local terms energy: -171.732260 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -603.434987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.434987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.593534 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.337 local terms energy: -162.948628 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -601.947026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.234014 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.289 local terms energy: -165.645299 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -587.225542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.225542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359864 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.006 local terms energy: -157.512178 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -599.129642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.129642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459502 (E_RNA) where: Base-Base interactions energy: -436.471 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.001 local terms energy: -162.987795 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.248 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: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -568.160388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.160388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496224 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.002 local terms energy: -143.745203 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -47.491 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -558.569431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934144 (E_RNA) where: Base-Base interactions energy: -416.941 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.002 local terms energy: -141.991300 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -51.084 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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -571.166955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708884 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -161.888 Base-Backbone interact. energy: 0.614 local terms energy: -153.334735 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -47.929 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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -558.254627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.525669 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.004 local terms energy: -133.720829 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -556.673541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465836 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.338 local terms energy: -148.374851 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.871 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -606.798398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.798398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225714 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.004 local terms energy: -163.726226 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -605.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.785692 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.002 local terms energy: -164.045446 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -594.277119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.277119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.378446 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.001 local terms energy: -163.464024 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -592.120354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.484221 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.002 local terms energy: -159.442668 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -49.482 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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -577.802814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.802814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.164456 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.001 local terms energy: -149.305974 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.889 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -568.227710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.227710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.782963 (E_RNA) where: Base-Base interactions energy: -411.879 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.004 local terms energy: -156.899417 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -49.920 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: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -561.980267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.980267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238794 (E_RNA) where: Base-Base interactions energy: -411.477 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.401 local terms energy: -150.360247 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -554.609535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.609535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.868030 (E_RNA) where: Base-Base interactions energy: -410.161 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.001 local terms energy: -144.731018 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -558.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156457 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.001 local terms energy: -152.584943 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -549.498487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.498487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.971816 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.916 local terms energy: -146.690583 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -607.725064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.725064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.916150 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.006 local terms energy: -167.307090 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -52.830 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -597.475948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.475948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663576 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.045 local terms energy: -162.444066 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -592.164559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.164559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.309568 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.001 local terms energy: -160.288702 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -589.804970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.804970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.950817 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.091 local terms energy: -150.728517 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -584.420261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.866611 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.000 local terms energy: -163.702647 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -52.295 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: 456 Temperature: 1.150000 Total energy: -582.087541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.087541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662231 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.001 local terms energy: -158.521604 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -559.711083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.711083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.218700 (E_RNA) where: Base-Base interactions energy: -412.964 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.131 local terms energy: -147.122974 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -568.423517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.648191 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.001 local terms energy: -141.784462 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -542.267428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.559482 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.006 local terms energy: -140.208396 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -539.208306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.743696 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.290 local terms energy: -131.764911 where: bonds (distance) C4'-P energy: -9.212 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -616.339230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.339230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.387569 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.041 local terms energy: -170.333909 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -595.677600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.949866 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -169.924 Base-Backbone interact. energy: 0.539 local terms energy: -159.682050 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -597.734695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.803417 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.000 local terms energy: -159.666681 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.351 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -593.167703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.253054 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.001 local terms energy: -156.372157 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -571.696303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.696303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788225 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.046 local terms energy: -143.241199 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -50.794 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -579.578156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822112 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.129 local terms energy: -148.770591 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.781 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -567.292638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384994 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.043 local terms energy: -146.953036 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -554.015406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.015406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.426796 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.256 local terms energy: -143.333705 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.959 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: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -551.974452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.974452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.701111 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.164 local terms energy: -139.336268 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -544.237013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.237013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.755827 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.008 local terms energy: -136.230239 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -612.182295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.182295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398407 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.004 local terms energy: -172.621457 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -52.124 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -594.441028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711103 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.001 local terms energy: -158.205449 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -49.069 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -603.130781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.130781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.192959 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.002 local terms energy: -160.032512 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -591.300193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.300193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686698 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.003 local terms energy: -161.189759 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -583.109291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.109291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.370356 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.002 local terms energy: -145.091069 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -571.185574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243427 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.023 local terms energy: -150.165622 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -568.850641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079861 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.013 local terms energy: -149.623993 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -560.938889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.938889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282789 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.002 local terms energy: -147.221621 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -558.968564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.968564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.099054 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.001 local terms energy: -138.757411 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.119 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -542.183765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.183765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625709 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.003 local terms energy: -140.560542 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -47.891 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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -611.067770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.067770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291444 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.607 local terms energy: -172.070673 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -603.233841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.630535 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.001 local terms energy: -163.180773 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.801 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: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -597.345475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.345475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669707 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.001 local terms energy: -161.354108 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -589.983373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.175640 (E_RNA) where: Base-Base interactions energy: -436.399 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.000 local terms energy: -153.775996 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -579.396557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.396557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752307 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -154.330358 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -571.768142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.155682 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.425 local terms energy: -161.406947 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -574.197654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.197654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.405215 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.122 local terms energy: -152.137787 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -555.071123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.071123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.142901 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.001 local terms energy: -141.149713 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -552.029600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.029600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.663671 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.287 local terms energy: -143.199058 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -534.607439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.607439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122010 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.001 local terms energy: -137.421222 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -616.052168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.052168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.271772 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.003 local terms energy: -170.916305 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.442 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: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -599.685945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210481 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.042 local terms energy: -162.328183 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -50.505 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -588.192444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504480 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.003 local terms energy: -150.964853 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -595.504500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047425 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.001 local terms energy: -162.137842 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -575.185908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.185908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341151 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.001 local terms energy: -154.638254 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -580.564095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.564095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.770689 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.001 local terms energy: -152.737266 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -577.658329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.658329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983845 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.123 local terms energy: -144.783270 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -561.131166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.131166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270755 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.590 local terms energy: -142.277868 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -563.202357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805661 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.291 local terms energy: -143.691045 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -546.538843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219289 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.001 local terms energy: -147.418761 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -613.686729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.686729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.791148 (E_RNA) where: Base-Base interactions energy: -445.111 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.001 local terms energy: -168.679187 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -49.476 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: 461 Temperature: 0.950000 Total energy: -595.281854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.281854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.738572 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.001 local terms energy: -159.298586 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -583.091249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.091249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.585908 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.302 local terms energy: -156.974669 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -584.659489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.105182 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.005 local terms energy: -150.493133 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -577.983245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.254214 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.019 local terms energy: -140.949224 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -581.855373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.855373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.033156 (E_RNA) where: Base-Base interactions energy: -434.356 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.001 local terms energy: -147.675925 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -51.802 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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -566.506046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035782 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.045 local terms energy: -147.751336 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -47.193 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: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -564.067729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.123922 (E_RNA) where: Base-Base interactions energy: -425.939 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.006 local terms energy: -138.179182 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.924 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: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -547.899295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.899295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.372933 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.000 local terms energy: -134.718930 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -554.655576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.279348 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.002 local terms energy: -141.011421 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.864 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -606.283204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.283204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.468708 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.000 local terms energy: -165.239998 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -594.309001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.370629 (E_RNA) where: Base-Base interactions energy: -445.794 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.001 local terms energy: -148.574869 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.597 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -593.006533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.185847 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.005 local terms energy: -154.726255 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -585.098021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154150 (E_RNA) where: Base-Base interactions energy: -421.438 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.003 local terms energy: -163.712751 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.013 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -575.690947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.690947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.184341 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.002 local terms energy: -148.428461 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -576.290587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606653 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -155.581077 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -564.475843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933103 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.003 local terms energy: -149.849360 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.740 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -562.294646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.294646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287929 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.006 local terms energy: -153.631826 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -557.466326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.466326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.728698 (E_RNA) where: Base-Base interactions energy: -419.327 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.226 local terms energy: -138.176216 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -550.865421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.865421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.460441 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.003 local terms energy: -143.805815 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -607.261138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.261138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.538144 (E_RNA) where: Base-Base interactions energy: -446.289 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.001 local terms energy: -161.248479 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -592.696161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.696161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.839540 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -175.258 Base-Backbone interact. energy: -0.009 local terms energy: -148.246004 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.103 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: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -600.668477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.668477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.068143 (E_RNA) where: Base-Base interactions energy: -430.657 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.001 local terms energy: -170.410661 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -592.471638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.471638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.634666 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.001 local terms energy: -158.359977 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.729 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: 463 Temperature: 1.100000 Total energy: -584.146533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.146533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398336 (E_RNA) where: Base-Base interactions energy: -429.258 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.376 local terms energy: -154.764278 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -575.033316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.033316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285620 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.122 local terms energy: -150.798416 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -544.846999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.252789 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.392 local terms energy: -134.349907 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -554.699571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.259491 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.028 local terms energy: -138.104481 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.581 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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -558.958120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.958120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.599787 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.001 local terms energy: -140.965533 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -561.050311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.050311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.249912 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.001 local terms energy: -149.749381 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -602.452315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.452315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756579 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.018 local terms energy: -164.938194 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -51.351 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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -603.209802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696599 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.005 local terms energy: -159.482986 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.435 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -602.843533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.843533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318784 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.001 local terms energy: -164.854352 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -584.723996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115530 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.006 local terms energy: -155.034352 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -571.786706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969793 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.042 local terms energy: -142.465660 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.183 (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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -572.133720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.378752 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.000 local terms energy: -150.541443 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.986 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -578.164543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.164543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.264383 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.022 local terms energy: -148.273621 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -47.524 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -540.427306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.427306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720352 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.022 local terms energy: -121.267821 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -48.216 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: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -560.352870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.647927 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.003 local terms energy: -150.176225 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -554.826150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984740 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.002 local terms energy: -141.959837 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -614.721605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.721605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.001435 (E_RNA) where: Base-Base interactions energy: -445.561 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.001 local terms energy: -169.439340 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.962 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: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -602.770902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.770902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.869907 (E_RNA) where: Base-Base interactions energy: -438.668 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -164.200467 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -590.586551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.871010 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.001 local terms energy: -156.742550 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -582.470551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984046 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.002 local terms energy: -148.386862 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -47.717 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -570.279762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535997 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.000 local terms energy: -149.580348 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -578.611989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.611989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865991 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.001 local terms energy: -147.682571 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -571.737883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.879359 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.005 local terms energy: -155.152272 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -574.450260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790629 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.065 local terms energy: -158.681596 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.156 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: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -538.337182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.337182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.629088 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -157.592 Base-Backbone interact. energy: -1.034 local terms energy: -122.067571 where: bonds (distance) C4'-P energy: -9.024 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -550.448748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.448748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.846161 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.001 local terms energy: -140.459691 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -47.387 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -609.828490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.828490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.939960 (E_RNA) where: Base-Base interactions energy: -444.131 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.002 local terms energy: -165.807285 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -605.490289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.490289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805717 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.043 local terms energy: -167.002046 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -51.384 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -597.511022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.511022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.747311 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.001 local terms energy: -166.985628 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -51.512 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: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -581.817444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615243 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.042 local terms energy: -160.065974 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -585.235475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.542396 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.289 local terms energy: -154.763896 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -50.370 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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -561.065381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.065381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674382 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.354 local terms energy: -147.578171 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -570.814744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249490 (E_RNA) where: Base-Base interactions energy: -423.398 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.281 local terms energy: -147.570349 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -572.492521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.492521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873631 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.000 local terms energy: -153.647617 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -552.803229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.803229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074106 (E_RNA) where: Base-Base interactions energy: -419.293 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.132 local terms energy: -133.648808 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -550.252048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.252048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803900 (E_RNA) where: Base-Base interactions energy: -412.104 where: short stacking energy: -158.231 Base-Backbone interact. energy: 0.016 local terms energy: -138.716536 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -606.849880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.849880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.063678 (E_RNA) where: Base-Base interactions energy: -448.393 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.002 local terms energy: -158.668068 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -602.061671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.061671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.232180 (E_RNA) where: Base-Base interactions energy: -450.916 where: short stacking energy: -178.678 Base-Backbone interact. energy: -0.001 local terms energy: -151.315757 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.624 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: 467 Temperature: 1.000000 Total energy: -596.336597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.336597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.877405 (E_RNA) where: Base-Base interactions energy: -436.463 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.006 local terms energy: -160.408500 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -594.889201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.889201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240493 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.000 local terms energy: -161.994945 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -562.553036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.553036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.110483 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.012 local terms energy: -145.149134 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -572.270376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315316 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -157.352 Base-Backbone interact. energy: 0.049 local terms energy: -151.432036 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -46.360 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: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -573.511694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792297 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.166 local terms energy: -152.336758 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -48.685 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -562.518457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.779244 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.001 local terms energy: -145.176131 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -543.544321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.544321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.787976 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.028 local terms energy: -135.044047 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -540.376661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.376661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.814101 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.021 local terms energy: -132.493857 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -606.260758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.260758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.491624 (E_RNA) where: Base-Base interactions energy: -443.454 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.001 local terms energy: -163.036522 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -612.087613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.087613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.130695 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.000 local terms energy: -170.110452 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -589.689096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947422 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -174.924 Base-Backbone interact. energy: -0.001 local terms energy: -151.443983 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.768 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -593.383110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.544580 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.125 local terms energy: -165.129010 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -585.491580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893458 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.001 local terms energy: -159.122864 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -568.894009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539421 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.530 local terms energy: -150.243669 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -566.805167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.299960 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.000 local terms energy: -148.862303 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -552.959031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.959031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.328794 (E_RNA) where: Base-Base interactions energy: -396.389 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.000 local terms energy: -157.111697 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -535.062776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.062776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.158317 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.057 local terms energy: -127.922919 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -536.441420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.441420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847909 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.018 local terms energy: -138.140068 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -605.716145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.716145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.955144 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.002 local terms energy: -166.780691 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.801 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: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -600.433911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.999478 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.243 local terms energy: -160.783041 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -50.117 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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -598.454494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.682410 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.004 local terms energy: -166.805421 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.228 (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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -582.354979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.847509 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.016 local terms energy: -154.425641 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.134 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: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -583.201690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.201690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399515 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.001 local terms energy: -156.187880 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -47.850 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -562.155357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394178 (E_RNA) where: Base-Base interactions energy: -409.093 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.175 local terms energy: -153.125975 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -579.415230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023847 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.006 local terms energy: -156.334842 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.257 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: 469 Temperature: 1.250000 Total energy: -569.618013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.191829 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.124 local terms energy: -165.657316 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -52.315 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: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -533.624475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.624475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045239 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.001 local terms energy: -137.341107 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -531.506971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.964822 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.005 local terms energy: -141.023081 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -606.712785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.712785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026927 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.001 local terms energy: -161.012171 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.181 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: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -596.931232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140076 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.001 local terms energy: -165.982049 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.110 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: 470 Temperature: 1.000000 Total energy: -588.247040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.543682 (E_RNA) where: Base-Base interactions energy: -437.901 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.025 local terms energy: -150.618226 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -589.807089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.807089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978371 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.005 local terms energy: -152.954558 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -580.325063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.751617 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.003 local terms energy: -153.984181 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -567.482255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.113443 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.001 local terms energy: -151.441325 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -573.935077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.935077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074864 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.002 local terms energy: -140.206896 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -572.058911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.058911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264163 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.122 local terms energy: -144.170187 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -49.833 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -541.978324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.978324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169044 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.053 local terms energy: -119.905769 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -538.778585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.778585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.006979 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.240 local terms energy: -133.116605 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -612.084429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.084429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.499215 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.002 local terms energy: -170.113614 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -599.331645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.331645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459209 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.002 local terms energy: -161.777751 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -589.262477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.402747 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -166.098 Base-Backbone interact. energy: 0.011 local terms energy: -157.302147 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -588.717410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.717410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920061 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.335 local terms energy: -161.519691 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -581.143565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582428 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.007 local terms energy: -156.030121 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -572.589912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.589912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.735778 (E_RNA) where: Base-Base interactions energy: -420.566 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.001 local terms energy: -152.169220 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -566.152863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.484516 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.003 local terms energy: -153.645903 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -50.715 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: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -568.906180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.906180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.254980 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.002 local terms energy: -153.013977 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -541.702597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.702597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.157831 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.003 local terms energy: -140.857287 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -559.668627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.668627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202932 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.047 local terms energy: -146.916053 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -615.894879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.894879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.027688 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.000 local terms energy: -170.594153 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -51.221 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: 472 Temperature: 0.950000 Total energy: -600.548641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881417 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.280 local terms energy: -164.729143 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -592.534644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.030607 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.006 local terms energy: -162.185401 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -585.378834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.460361 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.042 local terms energy: -153.547923 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -582.223760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.223760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504803 (E_RNA) where: Base-Base interactions energy: -426.042 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.004 local terms energy: -156.458799 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -575.703359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074547 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.317 local terms energy: -157.333732 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -556.600742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.600742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.164981 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.002 local terms energy: -145.206853 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -50.482 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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -557.120759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268924 (E_RNA) where: Base-Base interactions energy: -406.167 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.142 local terms energy: -150.959996 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.475 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: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -553.265950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.265950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818418 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.042 local terms energy: -141.616967 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -553.525820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.525820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.651849 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -155.508 Base-Backbone interact. energy: 0.178 local terms energy: -143.557451 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -614.792286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.792286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.998782 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.004 local terms energy: -171.024566 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -52.671 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -603.360209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.360209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793064 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.001 local terms energy: -170.359905 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -599.417416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.417416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.654632 (E_RNA) where: Base-Base interactions energy: -441.830 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.242 local terms energy: -159.285483 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -588.833292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.833292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.965251 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.123 local terms energy: -166.192240 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -584.231554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457615 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.004 local terms energy: -151.209713 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -585.416870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.416870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008761 (E_RNA) where: Base-Base interactions energy: -427.236 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.305 local terms energy: -158.468112 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -566.546573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.546573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809539 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.002 local terms energy: -145.635133 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -50.962 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: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -551.754383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.754383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.359649 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -158.724 Base-Backbone interact. energy: 0.841 local terms energy: -137.730187 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -562.880442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.880442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565455 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.168 local terms energy: -143.654970 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -545.253655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.253655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530602 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -154.956 Base-Backbone interact. energy: 0.835 local terms energy: -137.849199 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -608.578190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.773138 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.042 local terms energy: -164.129466 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -602.409361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654277 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.001 local terms energy: -166.591966 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.344 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: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -599.648128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.742272 (E_RNA) where: Base-Base interactions energy: -448.595 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.002 local terms energy: -151.145136 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -584.764503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886518 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.010 local terms energy: -156.400910 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -48.593 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -580.497672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.497672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.842447 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.006 local terms energy: -145.817902 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -586.048863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.048863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347039 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.001 local terms energy: -158.033669 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -565.407923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.407923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.655764 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.001 local terms energy: -151.645621 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -543.233229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.233229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.350989 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.003 local terms energy: -139.370175 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -564.049915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.049915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.156959 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.280 local terms energy: -134.810527 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -550.581786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.581786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.857689 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.004 local terms energy: -144.119619 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -607.937848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.937848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103014 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.001 local terms energy: -166.606292 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -599.953864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.092796 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.001 local terms energy: -159.843114 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -589.377957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789273 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.053 local terms energy: -158.481550 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -589.071014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.071014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.293325 (E_RNA) where: Base-Base interactions energy: -446.264 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.002 local terms energy: -143.027529 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -582.711367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.711367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997178 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.004 local terms energy: -150.003336 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.286 (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: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -575.155408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.155408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459788 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -141.917559 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -50.396 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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -575.901737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663996 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.041 local terms energy: -160.452828 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.033 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: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -560.310121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.310121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865089 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -135.910720 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -539.625783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.625783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482463 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -161.763 Base-Backbone interact. energy: 0.429 local terms energy: -126.400198 where: bonds (distance) C4'-P energy: -8.874 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -538.239669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.239669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.064139 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.080 local terms energy: -142.940491 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -600.576487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715648 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.001 local terms energy: -161.577465 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -609.002397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.002397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.025880 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.002 local terms energy: -164.311902 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -593.222483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.222483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385590 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.001 local terms energy: -157.272533 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -588.338197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713910 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.000 local terms energy: -157.917590 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -587.531188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638139 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -155.824556 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -579.040052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.515815 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.401 local terms energy: -156.500521 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.521 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -567.532473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.532473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.927215 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.002 local terms energy: -152.428811 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -557.918211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.918211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519383 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.001 local terms energy: -157.945930 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -545.671153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.116045 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.124 local terms energy: -137.186258 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -539.891918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.891918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.366239 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.005 local terms energy: -132.987888 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -610.649261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.649261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864039 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.001 local terms energy: -164.950089 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -602.334615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450459 (E_RNA) where: Base-Base interactions energy: -433.313 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.041 local terms energy: -169.095872 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.300 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -591.476128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.476128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103394 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.321 local terms energy: -160.413846 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -591.325226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.325226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.544050 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.173 local terms energy: -156.719775 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.191 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: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -584.373317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671749 (E_RNA) where: Base-Base interactions energy: -433.041 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.002 local terms energy: -151.991258 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -576.230579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589634 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.001 local terms energy: -147.470944 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -50.029 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -551.541435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.541435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.824614 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -153.147 Base-Backbone interact. energy: -1.162 local terms energy: -138.326137 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -554.437074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.437074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998659 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.002 local terms energy: -139.827833 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -558.416124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.416124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.734234 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.003 local terms energy: -138.250276 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -544.556809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.556809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.327420 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.045 local terms energy: -139.613764 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -48.954 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -597.120265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.120265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.495158 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.024 local terms energy: -160.909518 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -598.458838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646851 (E_RNA) where: Base-Base interactions energy: -433.921 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.000 local terms energy: -164.725764 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -594.018308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.026793 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.001 local terms energy: -163.090110 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -48.001 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -586.465064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013780 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.003 local terms energy: -159.235588 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -49.928 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -586.710488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.710488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.006428 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.247 local terms energy: -156.037270 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -574.989869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.989869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.229518 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.487 local terms energy: -154.236421 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -566.213623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911744 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.156 local terms energy: -149.204499 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -547.862819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019525 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -145.294 Base-Backbone interact. energy: -0.294 local terms energy: -142.954301 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -48.593 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: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -547.850367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.491559 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.001 local terms energy: -146.520363 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -547.521872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.521872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282970 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.031 local terms energy: -148.666499 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -602.684359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838651 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.000 local terms energy: -166.914170 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.533 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: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -596.524670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023178 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.128 local terms energy: -164.676494 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.785 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -598.378980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.615060 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.001 local terms energy: -163.524371 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -606.446595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.446595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803037 (E_RNA) where: Base-Base interactions energy: -451.384 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.001 local terms energy: -155.418757 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -583.269901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.269901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566582 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.707 local terms energy: -153.722224 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -576.438000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.438000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045296 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.002 local terms energy: -150.927100 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -52.454 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: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -562.323223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.323223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.988144 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.001 local terms energy: -149.910880 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.665 (S_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: 479 Temperature: 1.250000 Total energy: -553.112141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753954 (E_RNA) where: Base-Base interactions energy: -414.962 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.575 local terms energy: -138.216728 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -542.393529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.393529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.419484 (E_RNA) where: Base-Base interactions energy: -394.757 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.001 local terms energy: -148.661727 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -522.991055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.991055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.784144 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.253 local terms energy: -128.270682 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -44.534 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: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -606.392037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.392037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.660592 (E_RNA) where: Base-Base interactions energy: -444.505 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.001 local terms energy: -162.154166 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -596.515249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751096 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.001 local terms energy: -157.131620 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -598.270534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310391 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.002 local terms energy: -165.996463 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -588.839043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095281 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.213 local terms energy: -158.844905 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -595.102214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.102214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.236064 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.003 local terms energy: -158.039705 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -579.287718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.287718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.571782 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.015 local terms energy: -159.692466 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -566.204868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.204868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.709249 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.576 local terms energy: -146.701174 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -560.816013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118983 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.004 local terms energy: -148.680803 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -543.786677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.786677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.168997 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.291 local terms energy: -136.039940 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -527.557043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.557043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.828154 (E_RNA) where: Base-Base interactions energy: -399.960 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.022 local terms energy: -127.846652 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -46.355 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: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -617.852566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.852566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.341715 (E_RNA) where: Base-Base interactions energy: -447.179 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.002 local terms energy: -171.160762 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -600.337892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.337892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.566944 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.009 local terms energy: -160.831310 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -585.583127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.583127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933472 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.001 local terms energy: -152.560437 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -47.696 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -578.404309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.404309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.504220 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.002 local terms energy: -153.193486 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -581.016411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.016411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.403851 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.001 local terms energy: -155.721362 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -562.576540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.703851 (E_RNA) where: Base-Base interactions energy: -411.965 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.008 local terms energy: -150.731639 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.179 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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -571.590268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.590268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316097 (E_RNA) where: Base-Base interactions energy: -426.256 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.002 local terms energy: -146.058071 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -49.443 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: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -559.930603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431989 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.002 local terms energy: -137.240199 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -548.772218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.772218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.434485 (E_RNA) where: Base-Base interactions energy: -405.420 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.001 local terms energy: -144.013140 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -546.250723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.250723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.851296 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.002 local terms energy: -139.522633 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -609.839419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.839419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932135 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.004 local terms energy: -167.269918 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -607.858294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.858294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.993102 (E_RNA) where: Base-Base interactions energy: -443.611 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.046 local terms energy: -164.335897 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -590.058093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236399 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.000 local terms energy: -161.231609 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -588.940916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.162532 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.006 local terms energy: -153.830343 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -584.719549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.719549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.908222 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.006 local terms energy: -161.788394 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -574.469964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596991 (E_RNA) where: Base-Base interactions energy: -433.308 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.001 local terms energy: -141.288233 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.612 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: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -563.807644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.807644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237598 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.249 local terms energy: -153.301846 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -48.559 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -558.985126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.626773 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.001 local terms energy: -151.901488 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -550.214978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.214978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.539330 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.007 local terms energy: -134.673164 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -45.546 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: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -525.453371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.453371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.750760 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.031 local terms energy: -137.831651 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -611.399868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.399868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.685610 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.002 local terms energy: -170.159643 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -49.230 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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -608.110429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.110429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.215187 (E_RNA) where: Base-Base interactions energy: -447.862 where: short stacking energy: -173.389 Base-Backbone interact. energy: -0.002 local terms energy: -161.672597 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -586.486490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608665 (E_RNA) where: Base-Base interactions energy: -433.745 where: short stacking energy: -173.384 Base-Backbone interact. energy: -0.042 local terms energy: -152.822225 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -585.406577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.406577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744523 (E_RNA) where: Base-Base interactions energy: -436.004 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.001 local terms energy: -149.739260 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -586.437787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662105 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.002 local terms energy: -159.608448 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -576.083042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277236 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.227606 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -568.082248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.082248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.532343 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.020 local terms energy: -145.036964 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -560.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.860091 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.001 local terms energy: -142.372864 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -555.827746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.827746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201001 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.002 local terms energy: -153.836626 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.782 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -545.027062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.027062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.643676 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.011 local terms energy: -134.197243 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -609.178953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.178953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301064 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.001 local terms energy: -167.626381 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -49.974 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: 484 Temperature: 0.950000 Total energy: -598.178593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.178593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.333861 (E_RNA) where: Base-Base interactions energy: -433.580 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.002 local terms energy: -164.817959 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -590.578282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.819348 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.001 local terms energy: -151.891994 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -586.122136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.542820 (E_RNA) where: Base-Base interactions energy: -429.724 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.284 local terms energy: -156.535126 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -47.835 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: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -583.044191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.256332 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -168.490 Base-Backbone interact. energy: 0.300 local terms energy: -149.430975 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -581.859460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.859460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132186 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.002 local terms energy: -148.113709 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -578.045372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.045372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469646 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.001 local terms energy: -146.682617 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -560.581785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.581785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008964 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.002 local terms energy: -131.807756 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.534 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: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -552.922613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.283364 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.003 local terms energy: -138.317387 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -45.882 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: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -537.692894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.692894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.126317 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.071 local terms energy: -136.740561 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -44.257 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: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -610.300880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.300880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.417382 (E_RNA) where: Base-Base interactions energy: -444.132 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.593 local terms energy: -165.691979 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -607.636781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.636781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.942857 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.003 local terms energy: -171.095572 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -603.522929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.755013 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.001 local terms energy: -165.115962 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -582.940517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.409381 (E_RNA) where: Base-Base interactions energy: -422.334 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.048 local terms energy: -161.026936 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -576.215384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.215384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.114320 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.597 local terms energy: -153.735441 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.548 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: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -581.602488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763609 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.001 local terms energy: -153.000582 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -570.092773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.092773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419040 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.468 local terms energy: -154.329837 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.169 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: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -564.721431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.721431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.250274 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.595 local terms energy: -152.360408 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -560.176829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.176829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640104 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.013 local terms energy: -152.604632 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -530.884281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.884281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.972336 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -148.627 Base-Backbone interact. energy: -0.050 local terms energy: -126.065023 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -599.455944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.665094 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.003 local terms energy: -161.967009 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -608.077773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.077773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.196159 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.001 local terms energy: -163.151601 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.420 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: 486 Temperature: 1.000000 Total energy: -592.301659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.301659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532010 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.022 local terms energy: -170.812007 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -50.358 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: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -584.433975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611474 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -164.204 Base-Backbone interact. energy: 0.911 local terms energy: -149.518235 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -569.796863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.207796 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.001 local terms energy: -140.772781 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -583.139819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.139819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486171 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.001 local terms energy: -145.619980 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -572.144153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311479 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.001 local terms energy: -142.883812 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -564.262690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.659843 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.001 local terms energy: -132.409342 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -7.655 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -541.905621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.905621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505646 (E_RNA) where: Base-Base interactions energy: -405.911 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.594 local terms energy: -138.349930 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -543.378754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.378754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.750103 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -148.050 Base-Backbone interact. energy: 1.933 local terms energy: -147.290502 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -606.225671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.225671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.433666 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.042 local terms energy: -168.814194 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -607.657685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.657685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730159 (E_RNA) where: Base-Base interactions energy: -440.232 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.010 local terms energy: -167.487893 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -593.897654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.307830 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.010 local terms energy: -161.414771 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -585.163708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.405612 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.002 local terms energy: -153.858108 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -581.524032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672640 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.002 local terms energy: -154.415043 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -574.926999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.926999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.403428 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.001 local terms energy: -152.002164 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -45.796 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: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -565.757187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.149809 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.102 local terms energy: -150.749408 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -560.669880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.669880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339202 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.000 local terms energy: -140.186641 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -49.522 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -554.941617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.941617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.221576 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.166 local terms energy: -145.952272 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -541.505029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.898698 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -151.183 Base-Backbone interact. energy: -0.034 local terms energy: -138.272011 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -609.687469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.750856 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.000 local terms energy: -168.005176 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -602.851750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.906115 (E_RNA) where: Base-Base interactions energy: -443.477 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.001 local terms energy: -159.427833 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -597.141818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.141818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309658 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.000 local terms energy: -160.333254 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.085 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: 488 Temperature: 1.050000 Total energy: -578.207714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.207714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438665 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.002 local terms energy: -150.502194 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -48.431 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: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -585.146633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625703 (E_RNA) where: Base-Base interactions energy: -435.492 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.001 local terms energy: -150.132996 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -573.712783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.712783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824861 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.005 local terms energy: -144.855249 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -577.227010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.227010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.312345 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.001 local terms energy: -152.481377 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.326 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: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -561.088599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.709447 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.023 local terms energy: -137.222287 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -559.166872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.166872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.005139 (E_RNA) where: Base-Base interactions energy: -415.511 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.001 local terms energy: -144.493679 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -537.214867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.214867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.587819 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.297 local terms energy: -130.393550 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -44.022 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: 489 Temperature: 0.900000 Total energy: -611.740796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.740796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.940835 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.004 local terms energy: -173.972620 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -607.518752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.518752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.832021 (E_RNA) where: Base-Base interactions energy: -446.025 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.001 local terms energy: -161.805659 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -51.862 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -597.636750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.636750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810718 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.005 local terms energy: -161.762043 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -593.768579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.768579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926339 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.006 local terms energy: -150.129781 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -52.177 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: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -590.392322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.808461 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.125 local terms energy: -162.790681 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -50.967 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: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -580.550480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.550480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889376 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.004 local terms energy: -154.176967 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -48.923 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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -559.706598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.141536 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.108 local terms energy: -147.402671 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -567.476717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.476717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979186 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.001 local terms energy: -142.899311 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -49.917 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: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -545.978439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517774 (E_RNA) where: Base-Base interactions energy: -408.670 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.003 local terms energy: -137.844357 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -534.875929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.875929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.070186 (E_RNA) where: Base-Base interactions energy: -395.887 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.004 local terms energy: -139.318170 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -608.751006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.751006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.986137 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.001 local terms energy: -175.411219 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -50.819 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: 490 Temperature: 0.950000 Total energy: -605.269750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.269750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.588767 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.008 local terms energy: -159.839830 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -592.623314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.623314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790734 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.001 local terms energy: -156.774235 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.481 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: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -587.052907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.645992 (E_RNA) where: Base-Base interactions energy: -438.590 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.001 local terms energy: -149.054620 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -578.008779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.008779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.184745 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.161 local terms energy: -145.074797 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -569.920394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.425931 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.123 local terms energy: -149.702023 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -50.869 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: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -553.652347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.652347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.920531 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -150.843 Base-Backbone interact. energy: 0.795 local terms energy: -143.929755 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -46.802 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -551.119119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.119119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.462421 (E_RNA) where: Base-Base interactions energy: -400.170 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.705 local terms energy: -150.587983 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -549.513962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.513962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.595248 (E_RNA) where: Base-Base interactions energy: -415.801 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.047 local terms energy: -134.462621 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -534.649534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.649534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.063352 (E_RNA) where: Base-Base interactions energy: -399.759 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.595 local terms energy: -134.709886 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -609.619869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.619869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.669712 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.000 local terms energy: -168.624645 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -593.319514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.319514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461768 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.002 local terms energy: -154.903929 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.435 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: 491 Temperature: 1.000000 Total energy: -590.895368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425265 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.122 local terms energy: -153.444402 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -592.926930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.436875 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.001 local terms energy: -167.036062 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -583.375864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.375864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.791271 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.001 local terms energy: -147.628504 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -567.560077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.560077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104475 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.003 local terms energy: -149.983924 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -50.553 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -549.028868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337994 (E_RNA) where: Base-Base interactions energy: -405.673 where: short stacking energy: -155.852 Base-Backbone interact. energy: 0.247 local terms energy: -143.912423 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -48.028 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: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -550.714569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.714569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.940999 (E_RNA) where: Base-Base interactions energy: -406.927 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.245 local terms energy: -144.067485 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -540.316590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.316590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.771504 (E_RNA) where: Base-Base interactions energy: -405.880 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.001 local terms energy: -134.890389 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -540.506808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.506808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.163310 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.250 local terms energy: -139.519902 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -45.278 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -604.611138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.286586 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.000 local terms energy: -162.530642 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -51.252 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: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -607.904124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.939114 (E_RNA) where: Base-Base interactions energy: -448.649 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.044 local terms energy: -159.246574 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -596.502340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738947 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.000 local terms energy: -161.610579 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -595.697324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.697324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.008427 (E_RNA) where: Base-Base interactions energy: -443.966 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.000 local terms energy: -152.380080 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -588.071684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.071684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.450644 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.004 local terms energy: -161.581390 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -573.293105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.293105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477583 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -162.577 Base-Backbone interact. energy: 0.172 local terms energy: -152.444274 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -564.670501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.670501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828562 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.265 local terms energy: -156.508696 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 1.158 (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: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -550.965242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.965242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.480329 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.003 local terms energy: -134.266323 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -563.935600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.935600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339540 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.001 local terms energy: -144.622588 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -46.901 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: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -535.680781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.680781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.199843 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -152.753 Base-Backbone interact. energy: 0.664 local terms energy: -132.507315 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -608.689944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.689944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.874233 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.000 local terms energy: -162.698995 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -49.147 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: 493 Temperature: 0.950000 Total energy: -603.147031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.147031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.154847 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.005 local terms energy: -163.376332 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -598.103073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442752 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.001 local terms energy: -161.132602 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -50.962 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -587.512880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781808 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.594 local terms energy: -154.730587 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -582.416764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.416764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745589 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.002 local terms energy: -163.364377 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -572.697446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.697446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825600 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.161 local terms energy: -146.720131 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -562.830073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.830073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378895 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.026 local terms energy: -148.640655 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -47.478 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -558.228531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.228531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.459842 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.013 local terms energy: -139.123340 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -544.470026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.470026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.382704 (E_RNA) where: Base-Base interactions energy: -393.774 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.242 local terms energy: -151.366422 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -525.328936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.328936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.074890 (E_RNA) where: Base-Base interactions energy: -390.591 where: short stacking energy: -142.509 Base-Backbone interact. energy: 1.032 local terms energy: -136.516309 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -46.617 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -611.895909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.895909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.030153 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.001 local terms energy: -167.092286 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -599.091443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213263 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.240 local terms energy: -159.644802 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -591.000304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.000304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473892 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.006 local terms energy: -160.280756 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -589.092721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.092721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300033 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.868 local terms energy: -146.017821 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -587.742159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.742159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.985333 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.006 local terms energy: -157.277045 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -569.078095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.451496 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -159.808 Base-Backbone interact. energy: 2.213 local terms energy: -152.160955 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -553.540590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.872178 (E_RNA) where: Base-Base interactions energy: -403.466 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.288 local terms energy: -150.117646 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -45.699 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: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -553.848346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.848346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.156667 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.043 local terms energy: -144.217274 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -536.323558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.323558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.639324 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.221 local terms energy: -133.853535 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -546.972605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.336426 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.582 local terms energy: -133.333557 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -50.032 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -606.243412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.243412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.500919 (E_RNA) where: Base-Base interactions energy: -445.201 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.001 local terms energy: -161.298936 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -612.777460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.777460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.908213 (E_RNA) where: Base-Base interactions energy: -446.307 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.001 local terms energy: -166.600612 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -600.924245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.924245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.267247 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.042 local terms energy: -157.330248 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.343 (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: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -583.746812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.388265 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.122 local terms energy: -154.937886 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -46.877 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: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -579.750756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.750756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290792 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.219 local terms energy: -156.544924 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -568.309450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.659271 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.239 local terms energy: -147.818115 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -573.996123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491986 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.004 local terms energy: -144.949685 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -555.554725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122733 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.456 local terms energy: -144.197528 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -47.823 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: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -558.514177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.514177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800274 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.009 local terms energy: -136.421035 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -545.234995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620898 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.001 local terms energy: -135.959900 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -610.476384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.476384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.650410 (E_RNA) where: Base-Base interactions energy: -441.661 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.015 local terms energy: -168.973813 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -612.935495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.935495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020607 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.001 local terms energy: -168.072591 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.918 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: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -594.440632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628456 (E_RNA) where: Base-Base interactions energy: -433.999 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.001 local terms energy: -162.244107 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -582.398746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582900 (E_RNA) where: Base-Base interactions energy: -443.653 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.002 local terms energy: -138.927861 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.050 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: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -587.059525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.250034 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.000 local terms energy: -153.802372 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -576.122493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512364 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.197 local terms energy: -149.781462 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -551.188355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.586284 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.014 local terms energy: -136.424237 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -558.277894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143750 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.010 local terms energy: -157.200374 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -538.502762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.502762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.875756 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.001 local terms energy: -142.604066 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.703 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: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -543.470471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.777818 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -150.222 Base-Backbone interact. energy: 0.143 local terms energy: -140.310586 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -613.861014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.861014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.474870 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.001 local terms energy: -169.984160 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -600.842460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083700 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.008 local terms energy: -162.245202 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -51.680 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -589.847442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.847442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981734 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.002 local terms energy: -159.163683 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -590.424723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713205 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.157 local terms energy: -164.212247 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -578.864698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.068654 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.002 local terms energy: -155.232564 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -572.078866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.675741 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -163.064 Base-Backbone interact. energy: 2.595 local terms energy: -148.555890 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -568.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965692 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.044 local terms energy: -135.556701 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -562.317700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.317700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510529 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.001 local terms energy: -134.337907 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -49.265 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: 497 Temperature: 1.300000 Total energy: -545.425403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.799531 (E_RNA) where: Base-Base interactions energy: -407.734 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.007 local terms energy: -138.058044 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -49.532 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -559.648032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258668 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.006 local terms energy: -148.851372 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -50.959 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: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -605.719096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.719096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.887394 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.002 local terms energy: -165.845890 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -52.662 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: 498 Temperature: 0.950000 Total energy: -607.778485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.778485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.143354 (E_RNA) where: Base-Base interactions energy: -442.125 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.000 local terms energy: -166.018044 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -585.367966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788274 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.002 local terms energy: -156.811984 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -597.251644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.251644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685678 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.002 local terms energy: -161.092927 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -575.714555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.099925 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.002 local terms energy: -147.446777 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -567.164781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.164781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.419172 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.009 local terms energy: -152.849938 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -553.193598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.193598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.742580 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.006 local terms energy: -140.411832 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -566.365621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.365621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.433645 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.241 local terms energy: -144.074334 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -550.427766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644258 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.001 local terms energy: -142.599056 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -541.866564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.866564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.743555 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.008 local terms energy: -148.578413 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -609.894791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.894791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.101410 (E_RNA) where: Base-Base interactions energy: -447.186 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.001 local terms energy: -162.914576 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -603.928359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.928359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974575 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.003 local terms energy: -163.358241 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -52.552 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: 499 Temperature: 1.000000 Total energy: -602.083863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.254454 (E_RNA) where: Base-Base interactions energy: -436.691 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.042 local terms energy: -165.521747 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.051 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: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -592.941591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298848 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.002 local terms energy: -157.900551 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -582.893163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.893163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.298889 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.017 local terms energy: -153.108679 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -564.945968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.945968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335642 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -151.148445 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -567.097783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.152892 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.001 local terms energy: -147.582832 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -580.078622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278576 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.002 local terms energy: -151.621896 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -556.673758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.206857 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -161.389 Base-Backbone interact. energy: 0.887 local terms energy: -140.789333 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -46.775 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: 499 Temperature: 1.350000 Total energy: -563.481502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.481502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054797 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.245 local terms energy: -161.854316 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.643 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: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -609.662461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.662461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.966853 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.290 local terms energy: -167.004271 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.470 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: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -622.768583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.768583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.796517 (E_RNA) where: Base-Base interactions energy: -454.357 where: short stacking energy: -177.821 Base-Backbone interact. energy: -0.001 local terms energy: -168.439034 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -598.990745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387994 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.005 local terms energy: -163.399622 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -598.088067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.088067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.210419 (E_RNA) where: Base-Base interactions energy: -445.767 where: short stacking energy: -174.438 Base-Backbone interact. energy: -0.000 local terms energy: -152.442988 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.535 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: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -576.112948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358879 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.001 local terms energy: -148.752913 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -564.399577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710109 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.281 local terms energy: -137.241700 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -564.161577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.336437 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.003 local terms energy: -139.536176 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -565.095764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.389422 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.024 local terms energy: -144.361232 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -552.398702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.398702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.775742 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.146 local terms energy: -134.710963 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -516.671631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.671631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.366331 (E_RNA) where: Base-Base interactions energy: -395.478 where: short stacking energy: -148.513 Base-Backbone interact. energy: 0.177 local terms energy: -122.065496 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -42.472 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: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -612.417260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.417260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.697059 (E_RNA) where: Base-Base interactions energy: -445.386 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.000 local terms energy: -167.310416 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.907 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: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -599.736652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075179 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.001 local terms energy: -159.358515 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -595.871974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.160472 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.005 local terms energy: -163.644037 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -580.941882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.941882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343012 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.002 local terms energy: -151.566150 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -581.745950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019677 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.001 local terms energy: -152.162912 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -566.150977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.150977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.532354 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.007 local terms energy: -148.390616 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -561.014772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.236948 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.257 local terms energy: -129.547430 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -46.927 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: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -568.521265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.521265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733666 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.018 local terms energy: -147.607424 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -558.667003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.667003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.866167 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.005 local terms energy: -141.671204 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -520.056380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.056380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.545387 (E_RNA) where: Base-Base interactions energy: -392.446 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.004 local terms energy: -128.095783 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -44.437 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13757807 moves confirmed later: 13954863 all moves confirmed: 27712670 percent of confirmed moves: 3.464084 current total energy: -581.485767 recalc. total energy: -581.485767 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13708370 moves confirmed later: 13895195 all moves confirmed: 27603565 percent of confirmed moves: 3.450446 current total energy: -562.164141 recalc. total energy: -562.164141 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13834765 moves confirmed later: 14029477 all moves confirmed: 27864242 percent of confirmed moves: 3.483030 current total energy: -546.123542 recalc. total energy: -546.123542 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13788165 moves confirmed later: 13975851 all moves confirmed: 27764016 percent of confirmed moves: 3.470502 current total energy: -517.843468 recalc. total energy: -517.843468 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15307149 moves confirmed later: 15522251 all moves confirmed: 30829400 percent of confirmed moves: 3.853675 current total energy: -538.852097 recalc. total energy: -538.852097 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14592436 moves confirmed later: 14799366 all moves confirmed: 29391802 percent of confirmed moves: 3.673975 current total energy: -510.515182 recalc. total energy: -510.515182 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13980744 moves confirmed later: 14186447 all moves confirmed: 28167191 percent of confirmed moves: 3.520899 current total energy: -519.666382 recalc. total energy: -519.666382 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14376285 moves confirmed later: 14578649 all moves confirmed: 28954934 percent of confirmed moves: 3.619367 current total energy: -508.264625 recalc. total energy: -508.264625 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14631683 moves confirmed later: 14841127 all moves confirmed: 29472810 percent of confirmed moves: 3.684101 current total energy: -516.638121 recalc. total energy: -516.638121 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14105645 moves confirmed later: 14296229 all moves confirmed: 28401874 percent of confirmed moves: 3.550234 current total energy: -464.195639 recalc. total energy: -464.195639 out arg RESULTS//1/H90-c4e7f943_01 Time of doing 8000000 iterations: 4367.401 seconds